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

• ChemBase编号: 560527
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)C
• InChI: InChI=1S/C21H26N4O3S/c1-14-17-19(22-10-9-15-5-7-16(28-4)8-6-15)23-13-24-20(17)29-18(14)21(26)25(2)11-12-27-3/h5-8,13H,9-12H2,1-4H3,(H,22,23,24)
• InChIKey: UIYBKVOHDRTXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1112578
• LogD (pH = 7.4): 3.1127794
• Log P: 3.1127987
• 摩尔折射率: 117.0937 cm^3
• 极化性: 43.595657 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.3
• LOG S: -4.5
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7