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

• ChemBase编号: 595967
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(nc(NC(c2ncn[nH]2)C)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C14H15N7/c1-9-6-12(19-10(2)13-16-8-17-21-13)20-14(18-9)11-4-3-5-15-7-11/h3-8,10H,1-2H3,(H,16,17,21)(H,18,19,20)
• InChIKey: IXMLUHLLPUIMLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2263365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0595522
• LogD (pH = 7.4): 1.4759301
• Log P: 1.5458527
• 摩尔折射率: 92.3703 cm^3
• 极化性: 30.020674 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: 1.07
• LOG S: -2.16
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4