7-cyclopropanecarbonyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 446287
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2c(n3cncc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1ccccc1n1cncc1)C1CC1
• InChI: InChI=1S/C21H22N6O/c28-21(15-5-6-15)26-9-7-17-18(12-26)24-13-25-20(17)23-11-16-3-1-2-4-19(16)27-10-8-22-14-27/h1-4,8,10,13-15H,5-7,9,11-12H2,(H,23,24,25)
• InChIKey: NSXUKXBSRKQBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-{[2-(imidazol-1-yl)phenyl]methyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[2-(1H-imidazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.061804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1773406
• LogD (pH = 7.4): 1.6414003
• Log P: 1.6740564
• 摩尔折射率: 118.7911 cm^3
• 极化性: 40.828186 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5