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

• ChemBase编号: 600012
• 分子式: C18H16N8
• 平均质量: 344.37324
• 单一同位素质量: 344.14979255
• SMILES: n1c(n[nH]c1CCNc1nc(c2ccncc2)ccn1)c1cnccc1
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N8/c1-2-14(12-20-7-1)17-24-16(25-26-17)6-11-22-18-21-10-5-15(23-18)13-3-8-19-9-4-13/h1-5,7-10,12H,6,11H2,(H,21,22,23)(H,24,25,26)
• InChIKey: XQUFXIBBOZMPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496535
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8324252
• LogD (pH = 7.4): 1.858742
• Log P: 1.8624932
• 摩尔折射率: 110.2241 cm^3
• 极化性: 38.23986 Å^3
• 极化表面积: 105.16 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.58
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 6