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13461-01-3 分子结构
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1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

ChemBase编号:1392
分子式:C19H22N2OS
平均质量:326.45578
单一同位素质量:326.14528433
SMILES和InChIs

SMILES:
S1c2c(N(CC(N(C)C)C)c3c1cccc3)cc(cc2)C(=O)C
Canonical SMILES:
CC(N(C)C)CN1c2cc(ccc2Sc2c1cccc2)C(=O)C
InChI:
InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3
InChIKey:
XLOQNFNTQIRSOX-UHFFFAOYSA-N

引用这个纪录

CBID:1392 http://www.chembase.cn/molecule-1392.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one
IUPAC传统名
@aceprometazine
商标名
Mepronizine
别名
10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone
Aceprometazina [inn-spanish]
Aceprometazinum [inn-latin]
Acepromethazine
Aceprometazine
CAS号
13461-01-3
PubChem SID
160964852
46506646
PubChem CID
26035

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB01615 external link
PubChem 26035 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 16.055481  质子受体
质子供体 LogD (pH = 5.5) 1.1084597 
LogD (pH = 7.4) 2.8789206  Log P 3.8452184 
摩尔折射率 98.9077 cm3 极化性 37.856804 Å3
极化表面积 23.55 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 4.35  LOG S -4.43 
溶解度 1.22e-02 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01615 external link
Item Information
Drug Groups approved
Description Aceprometazine (INN) is a prescription drug with neuroleptic and anti-histamine properties. It is not widely prescribed. It may be used in combination with meprobamate for the treatment of sleep disorders. This combination is available in France under the trade name Mepronizine. [Wikipedia]
Indication Aceprometazine is often used in combination with meprobamate for the treatment of sleep disorders.
Pharmacology Aceprometazine is a drug with neuroleptic and anti-histamine properties. It is not widely prescribed.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Rapidly absorbed following oral administration.
External Links
Wikipedia

参考文献

参考文献

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专利

专利

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