2-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 560900
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: n1c(n[nH]c1CCNc1nc(nc2c1cccn2)C)c1cnccc1
• Canonical SMILES: Cc1nc(NCCc2[nH]nc(n2)c2cccnc2)c2c(n1)nccc2
• InChI: InChI=1S/C17H16N8/c1-11-21-16-13(5-3-8-19-16)17(22-11)20-9-6-14-23-15(25-24-14)12-4-2-7-18-10-12/h2-5,7-8,10H,6,9H2,1H3,(H,23,24,25)(H,19,20,21,22)
• InChIKey: CMQJOIAYICIUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.497401
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.14631
• LogD (pH = 7.4): 2.149887
• Log P: 2.1533349
• 摩尔折射率: 108.1028 cm^3
• 极化性: 35.88901 Å^3
• 极化表面积: 105.16 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.73
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5