{4-[(3-methoxyphenyl)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanol

• ChemBase编号: 644232
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c2c(ncn1)scc2)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc2c1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O2S/c1-25-16-4-2-3-15(11-16)12-20(13-24)6-8-23(9-7-20)18-17-5-10-26-19(17)22-14-21-18/h2-5,10-11,14,24H,6-9,12-13H2,1H3
• InChIKey: NJTCOJNFGYVPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanol
• 别名: [4-(3-methoxybenzyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.561435
• LogD (pH = 7.4): 3.5729375
• Log P: 3.5730863
• 摩尔折射率: 104.8567 cm^3
• 极化性: 40.00807 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5