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

• ChemBase编号: 387821
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C20H24N4O3S/c1-5-21-19(25)17-12(2)16-18(23-11-24-20(16)28-17)22-9-8-13-6-7-14(26-3)15(10-13)27-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,21,25)(H,22,23,24)
• InChIKey: XYSGHHHRUSPJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1336725
• LogD (pH = 7.4): 3.135215
• Log P: 3.1352348
• 摩尔折射率: 112.3653 cm^3
• 极化性: 41.744434 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: 3.56
• LOG S: -5.35
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5