N2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 857568
• 分子式: C15H18N8
• 平均质量: 310.35702
• 单一同位素质量: 310.16544262
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C15H18N8/c1-11-9-16-5-3-12(11)17-7-8-19-15-18-6-4-13(22-15)14-20-10-21-23(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19,22)
• InChIKey: VSMUOQYUIUBQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-(3-methylpyridin-4-yl)-N'-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.897047
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.061683938
• LogD (pH = 7.4): -0.008704591
• Log P: 0.9235086
• 摩尔折射率: 112.8363 cm^3
• 极化性: 32.932686 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.14
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6