5-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]pyridin-3-amine

• ChemBase编号: 393078
• 分子式: C13H12N6
• 平均质量: 252.27458
• 单一同位素质量: 252.11234441
• SMILES: n1(c2nc(c(c3cc(N)cnc3)cc2)C)cnnc1
• Canonical SMILES: Nc1cncc(c1)c1ccc(nc1C)n1cnnc1
• InChI: InChI=1S/C13H12N6/c1-9-12(10-4-11(14)6-15-5-10)2-3-13(18-9)19-7-16-17-8-19/h2-8H,14H2,1H3
• InChIKey: AWVJSWKZEUEFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]pyridin-3-amine
• IUPAC传统名: 5-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyridin-3-amine
• 别名: 2'-methyl-6'-(4H-1,2,4-triazol-4-yl)-3,3'-bipyridin-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3086633
• LogD (pH = 7.4): -0.11837593
• Log P: -0.1152591
• 摩尔折射率: 84.6504 cm^3
• 极化性: 27.918354 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 2