N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 745372
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(nc(nc2c1cccn2)C)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cncc2)c2c(n1)nccc2
• InChI: InChI=1S/C18H16N6/c1-13-22-17-15(6-4-8-20-17)18(23-13)21-11-14-5-2-3-7-16(14)24-10-9-19-12-24/h2-10,12H,11H2,1H3,(H,20,21,22,23)
• InChIKey: FATCDTJFZAKQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.39373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1373239
• LogD (pH = 7.4): 2.670956
• Log P: 2.7066534
• 摩尔折射率: 105.9091 cm^3
• 极化性: 35.921364 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.65
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4