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

• ChemBase编号: 358596
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CC1
• InChI: InChI=1S/C20H22N4O2S/c1-12-16-18(21-9-8-13-4-3-5-15(10-13)26-2)22-11-23-20(16)27-17(12)19(25)24-14-6-7-14/h3-5,10-11,14H,6-9H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: RMONIIPUUKAHBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4001033
• LogD (pH = 7.4): 3.401643
• Log P: 3.4016628
• 摩尔折射率: 108.3647 cm^3
• 极化性: 40.326157 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.72
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6