4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 407549
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(c(sc1ncnc2N1CCC(C(C(C)C)O)CC1)C(=O)O)C
• Canonical SMILES: OC(C1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)O)C(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-9(2)13(21)11-4-6-20(7-5-11)15-12-10(3)14(17(22)23)24-16(12)19-8-18-15/h8-9,11,13,21H,4-7H2,1-3H3,(H,22,23)
• InChIKey: MWTNCSCLLFVRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3601973
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0598819
• LogD (pH = 7.4): -0.071386404
• Log P: 2.9233804
• 摩尔折射率: 94.7953 cm^3
• 极化性: 35.8099 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4