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

• ChemBase编号: 688487
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1nc(C)nc2c1ccs2)O)C
• InChI: InChI=1S/C17H25N3OS/c1-11(2)10-15(21)13-4-7-20(8-5-13)16-14-6-9-22-17(14)19-12(3)18-16/h6,9,11,13,15,21H,4-5,7-8,10H2,1-3H3
• InChIKey: AVTQYJZMSJINPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.889223
• LogD (pH = 7.4): 3.9966505
• Log P: 3.9982119
• 摩尔折射率: 92.0162 cm^3
• 极化性: 35.259342 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.77
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4