5-methyl-4-{[1-(3-methylbutanoyl)piperidin-4-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 363164
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c12c(c(sc1ncnc2NC1CCN(C(=O)CC(C)C)CC1)C(=O)O)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C18H24N4O3S/c1-10(2)8-13(23)22-6-4-12(5-7-22)21-16-14-11(3)15(18(24)25)26-17(14)20-9-19-16/h9-10,12H,4-8H2,1-3H3,(H,24,25)(H,19,20,21)
• InChIKey: ZMPKZMRKSRQMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[1-(3-methylbutanoyl)piperidin-4-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[1-(3-methylbutanoyl)piperidin-4-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-{[1-(3-methylbutanoyl)piperidin-4-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.398527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.028421484
• LogD (pH = 7.4): -1.1033912
• Log P: 1.8517277
• 摩尔折射率: 102.1026 cm^3
• 极化性: 38.254032 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5