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

• ChemBase编号: 684041
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NC1CC1
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NC1CC1
• InChI: InChI=1S/C20H22N4O3S/c1-11-15-18(21-9-12-5-4-6-14(26-2)16(12)27-3)22-10-23-20(15)28-17(11)19(25)24-13-7-8-13/h4-6,10,13H,7-9H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: ACUJLHNSBPVOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9538972
• LogD (pH = 7.4): 2.9553123
• Log P: 2.9553304
• 摩尔折射率: 110.0729 cm^3
• 极化性: 41.096928 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.97
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5