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

• ChemBase编号: 643248
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1c(n[nH]c1CCNCc1cnc(nc1)c1cc(ccc1)C)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H21N7/c1-15-3-2-4-18(11-15)20-24-13-16(14-25-20)12-23-10-7-19-26-21(28-27-19)17-5-8-22-9-6-17/h2-6,8-9,11,13-14,23H,7,10,12H2,1H3,(H,26,27,28)
• InChIKey: VMXQVBWNRMRDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.026704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29375732
• LogD (pH = 7.4): 1.936456
• Log P: 3.064958
• 摩尔折射率: 131.1773 cm^3
• 极化性: 42.46673 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.46
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 7