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

• ChemBase编号: 395817
• 分子式: C15H13N9
• 平均质量: 319.32402
• 单一同位素质量: 319.12939146
• SMILES: c1(nc([nH]n1)CNc1nc(nc2c1cccn2)C)c1nccnc1
• Canonical SMILES: Cc1nc(NCc2[nH]nc(n2)c2nccnc2)c2c(n1)nccc2
• InChI: InChI=1S/C15H13N9/c1-9-20-13-10(3-2-4-18-13)14(21-9)19-8-12-22-15(24-23-12)11-7-16-5-6-17-11/h2-7H,8H2,1H3,(H,22,23,24)(H,18,19,20,21)
• InChIKey: MVOGHEZERPDDSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.247807
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1150837
• LogD (pH = 7.4): 1.0599756
• Log P: 1.1159004
• 摩尔折射率: 100.8745 cm^3
• 极化性: 33.254272 Å^3
• 极化表面积: 118.05 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: 7
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.53
• 极化表面积: 118.05 Å^2
• 可自由旋转的化学键: 4