4-(5-methylpyridin-2-yl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 342315
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H20N4OS/c1-12-3-4-15(19-11-12)18(23)6-8-22(9-7-18)17-16-14(5-10-24-16)20-13(2)21-17/h3-5,10-11,23H,6-9H2,1-2H3
• InChIKey: HAQWYOHBBXKJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9640436
• LogD (pH = 7.4): 3.1526875
• Log P: 3.155417
• 摩尔折射率: 95.7957 cm^3
• 极化性: 37.164257 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.69
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2