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

• ChemBase编号: 541113
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCC(O)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NCC(O)C)ccc1OC
• InChI: InChI=1S/C21H26N4O4S/c1-12(26)10-23-20(27)18-13(2)17-19(24-11-25-21(17)30-18)22-8-7-14-5-6-15(28-3)16(9-14)29-4/h5-6,9,11-12,26H,7-8,10H2,1-4H3,(H,23,27)(H,22,24,25)
• InChIKey: XXVTYAPLEOTDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5128975
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.5033393
• LogD (pH = 7.4): 2.5048802
• Log P: 2.5049
• 摩尔折射率: 118.3278 cm^3
• 极化性: 44.22663 Å^3
• 极化表面积: 105.6 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: 3
• Log P: 2.78
• LOG S: -5.14
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 7