4-{[2-(cyclohexylcarbamoyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 725163
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCC(=O)NC1CCCCC1)C)C(=O)O
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C17H22N4O3S/c1-10-13-15(19-9-20-16(13)25-14(10)17(23)24)18-8-7-12(22)21-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,21,22)(H,23,24)(H,18,19,20)
• InChIKey: SKSPLHRKALBQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohexylcarbamoyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[2-(cyclohexylcarbamoyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[3-(cyclohexylamino)-3-oxopropyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4089768
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.27379596
• LogD (pH = 7.4): -0.8581681
• Log P: 2.0863283
• 摩尔折射率: 97.1209 cm^3
• 极化性: 36.422535 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.6
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6