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

• ChemBase编号: 847756
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: n1c(n[nH]c1CCNc1nc(ccn1)C)c1cnccc1
• Canonical SMILES: Cc1ccnc(n1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N7/c1-10-4-7-16-14(18-10)17-8-5-12-19-13(21-20-12)11-3-2-6-15-9-11/h2-4,6-7,9H,5,8H2,1H3,(H,16,17,18)(H,19,20,21)
• InChIKey: VUCMIKZAXPLDAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2183617
• LogD (pH = 7.4): 1.2491077
• Log P: 1.2529207
• 摩尔折射率: 92.2083 cm^3
• 极化性: 29.948092 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.46
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5