4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 397010
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCC(C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)11-23-20(26)18-14(3)17-19(24-12-25-21(17)28-18)22-10-9-15-5-7-16(27-4)8-6-15/h5-8,12-13H,9-11H2,1-4H3,(H,23,26)(H,22,24,25)
• InChIKey: XBSYWJINGMLEET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.178839
• LogD (pH = 7.4): 4.180382
• Log P: 4.1804013
• 摩尔折射率: 114.8977 cm^3
• 极化性: 42.888466 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.75
• LOG S: -5.95
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6