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

• ChemBase编号: 466425
• 分子式: C15H14N10
• 平均质量: 334.33866
• 单一同位素质量: 334.1402905
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H14N10/c1-25-14(19-9-20-25)11-4-7-17-15(21-11)18-8-12-22-13(24-23-12)10-2-5-16-6-3-10/h2-7,9H,8H2,1H3,(H,17,18,21)(H,22,23,24)
• InChIKey: RYRBNFMIWRDMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7636786
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.91259074
• LogD (pH = 7.4): 0.7656084
• Log P: 0.9165745
• 摩尔折射率: 125.7245 cm^3
• 极化性: 34.402298 Å^3
• 极化表面积: 122.98 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: 7
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 5