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

• ChemBase编号: 339362
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: n1c(n[nH]c1CNc1nc(ccn1)C)c1ccncc1
• Canonical SMILES: Cc1ccnc(n1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C13H13N7/c1-9-2-7-15-13(17-9)16-8-11-18-12(20-19-11)10-3-5-14-6-4-10/h2-7H,8H2,1H3,(H,15,16,17)(H,18,19,20)
• InChIKey: GVMVBTWNXNQBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7638125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.035273
• LogD (pH = 7.4): 0.91087794
• Log P: 1.0621403
• 摩尔折射率: 87.5089 cm^3
• 极化性: 28.184395 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.79
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4