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

• ChemBase编号: 369676
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: c1(nc(nc2c1cccn2)C)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)n2cncn2)c2c(n1)nccc2
• InChI: InChI=1S/C17H15N7/c1-12-22-16-15(3-2-8-19-16)17(23-12)20-9-13-4-6-14(7-5-13)24-11-18-10-21-24/h2-8,10-11H,9H2,1H3,(H,19,20,22,23)
• InChIKey: PTOVYBJFECHMLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.504766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2435327
• LogD (pH = 7.4): 2.243697
• Log P: 2.243699
• 摩尔折射率: 95.4965 cm^3
• 极化性: 35.0131 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.96
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4