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

• ChemBase编号: 840705
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCC1CC1
• Canonical SMILES: COc1c(CNc2ncnc3c2c(C)c(s3)C(=O)NCC2CC2)cccc1OC
• InChI: InChI=1S/C21H24N4O3S/c1-12-16-19(22-10-14-5-4-6-15(27-2)17(14)28-3)24-11-25-21(16)29-18(12)20(26)23-9-13-7-8-13/h4-6,11,13H,7-10H2,1-3H3,(H,23,26)(H,22,24,25)
• InChIKey: FJWVMSQCZJVSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2689075
• LogD (pH = 7.4): 3.270325
• Log P: 3.270343
• 摩尔折射率: 114.8037 cm^3
• 极化性: 42.932766 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: 3.35
• LOG S: -5.21
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6