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

• ChemBase编号: 711524
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C21H26N4O4S/c1-5-25(9-10-26)21(27)18-13(2)16-19(23-12-24-20(16)30-18)22-11-14-7-6-8-15(28-3)17(14)29-4/h6-8,12,26H,5,9-11H2,1-4H3,(H,22,23,24)
• InChIKey: PMGXKGWGLFLNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.566466
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.378734
• LogD (pH = 7.4): 2.3801298
• Log P: 2.3801477
• 摩尔折射率: 118.7993 cm^3
• 极化性: 44.299114 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6