4-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 390880
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(c(sc1ncnc2N(Cc1c2c(n[nH]1)CCC2)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C16H17N5O2S/c1-8-12-14(17-7-18-15(12)24-13(8)16(22)23)21(2)6-11-9-4-3-5-10(9)19-20-11/h7H,3-6H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: PFUGNNNOBGGIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4491956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8069145
• LogD (pH = 7.4): -0.32382858
• Log P: 2.4853609
• 摩尔折射率: 93.4735 cm^3
• 极化性: 34.086735 Å^3
• 极化表面积: 95.0 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: 2.95
• LOG S: -4.23
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4