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

• ChemBase编号: 380942
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C21H26N4O3S/c1-5-6-10-22-20(26)18-13(2)16-19(24-12-25-21(16)29-18)23-11-14-8-7-9-15(27-3)17(14)28-4/h7-9,12H,5-6,10-11H2,1-4H3,(H,22,26)(H,23,24,25)
• InChIKey: PSLMGJVXWOUYBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8122292
• LogD (pH = 7.4): 3.8136466
• Log P: 3.8136647
• 摩尔折射率: 116.7353 cm^3
• 极化性: 43.654274 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.38
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5