4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 711765
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(C(C)C)C
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-12(2)24(4)20(25)17-13(3)16-18(22-11-23-19(16)27-17)21-10-14-8-6-7-9-15(14)26-5/h6-9,11-12H,10H2,1-5H3,(H,21,22,23)
• InChIKey: DCRYNRUXWQGZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-4-[(2-methoxybenzyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.359232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.643081
• LogD (pH = 7.4): 3.644478
• Log P: 3.644496
• 摩尔折射率: 110.4626 cm^3
• 极化性: 41.12329 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4