2-{1-[(6-methylpyridin-2-yl)methyl]-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 595057
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12c(N3CC(N(Cc4nc(ccc4)C)CC3)CCO)ncnc2c(cs1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1ncnc2c1scc2C
• InChI: InChI=1S/C20H25N5OS/c1-14-12-27-19-18(14)21-13-22-20(19)25-8-7-24(17(11-25)6-9-26)10-16-5-3-4-15(2)23-16/h3-5,12-13,17,26H,6-11H2,1-2H3
• InChIKey: DAXGAFNWSNMWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4037793
• LogD (pH = 7.4): 2.4618747
• Log P: 2.5239205
• 摩尔折射率: 108.8767 cm^3
• 极化性: 42.37394 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.87
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5