N-cyclopentyl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 473187
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NC2CCCC2)ccc1OC
• InChI: InChI=1S/C23H28N4O3S/c1-14-19-21(24-11-10-15-8-9-17(29-2)18(12-15)30-3)25-13-26-23(19)31-20(14)22(28)27-16-6-4-5-7-16/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H,27,28)(H,24,25,26)
• InChIKey: NCEFBANWYFEKOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1315694
• LogD (pH = 7.4): 4.133109
• Log P: 4.1331286
• 摩尔折射率: 124.0299 cm^3
• 极化性: 46.5334 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.5
• LOG S: -6.32
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6