2-amino-4-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 392747
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(nc(nc1)N)C)c1cnccc1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N8O/c1-9-11(8-19-15(16)20-9)14(24)18-6-4-12-21-13(23-22-12)10-3-2-5-17-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,18,24)(H2,16,19,20)(H,21,22,23)
• InChIKey: OYPWWBLLCQEAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985353
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.081384584
• LogD (pH = 7.4): -0.1684061
• Log P: -0.07114544
• 摩尔折射率: 100.69 cm^3
• 极化性: 32.897564 Å^3
• 极化表面积: 135.36 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: 3
• Log P: 0.15
• LOG S: -3.0
• 极化表面积: 135.36 Å^2
• 可自由旋转的化学键: 5