10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 233278
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC(CC1)C)c1c(s2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C16H21N3OS/c1-10-5-7-19(8-6-10)9-13-17-15(20)14-11-3-2-4-12(11)21-16(14)18-13/h10H,2-9H2,1H3,(H,17,18,20)
• InChIKey: KMIGEGZIGFFRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 2-[(4-methylpiperidin-1-yl)methyl]-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD04638747
• PubChem SID: 164289188
• PubChem CID: 2414078

理论计算性质

• Acid pKa: 9.281757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1111307
• LogD (pH = 7.4): 2.855971
• Log P: 2.8888872
• 摩尔折射率: 86.5945 cm^3
• 极化性: 31.99289 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 256 - 258°C
• 疏水性(logP): 2.683

产品相关信息

• 纯度: 95%