4-(cyclopentylamino)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 523046
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12c(c(sc1ncnc2NC1CCCC1)C(=O)NCC)C
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCC1
• InChI: InChI=1S/C15H20N4OS/c1-3-16-14(20)12-9(2)11-13(17-8-18-15(11)21-12)19-10-6-4-5-7-10/h8,10H,3-7H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: ZKMWLHIQDVLHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylamino)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopentylamino)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(cyclopentylamino)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.790667
• LogD (pH = 7.4): 2.7921262
• Log P: 2.792145
• 摩尔折射率: 86.4845 cm^3
• 极化性: 31.97885 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.27
• LOG S: -4.7
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3