N2-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 620398
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(c2c(nc1C)nccc2)NCCNc1cnccc1
• Canonical SMILES: Cc1nc(NCCNc2cccnc2)c2c(n1)nccc2
• InChI: InChI=1S/C15H16N6/c1-11-20-14-13(5-3-7-18-14)15(21-11)19-9-8-17-12-4-2-6-16-10-12/h2-7,10,17H,8-9H2,1H3,(H,18,19,20,21)
• InChIKey: JIGVTNRYOJWQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: (2-methylpyrido[2,3-d]pyrimidin-4-yl)[2-(pyridin-3-ylamino)ethyl]amine

理论计算性质

JChem

• Acid pKa: 18.386312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1175596
• LogD (pH = 7.4): 1.3915869
• Log P: 1.3970122
• 摩尔折射率: 85.474 cm^3
• 极化性: 30.90479 Å^3
• 极化表面积: 75.62 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: 2
• Log P: -0.56
• LOG S: -2.42
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5