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

• ChemBase编号: 552846
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1c(n[nH]c1CNc1nc(nc(c1)C)CCC)c1ccncc1
• Canonical SMILES: CCCc1nc(NCc2[nH]nc(n2)c2ccncc2)cc(n1)C
• InChI: InChI=1S/C16H19N7/c1-3-4-13-19-11(2)9-14(20-13)18-10-15-21-16(23-22-15)12-5-7-17-8-6-12/h5-9H,3-4,10H2,1-2H3,(H,18,19,20)(H,21,22,23)
• InChIKey: URICKDKLJBLHFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8168216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3571743
• LogD (pH = 7.4): 2.4319167
• Log P: 2.390474
• 摩尔折射率: 101.7287 cm^3
• 极化性: 33.62362 Å^3
• 极化表面积: 92.27 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: 2.31
• LOG S: -3.43
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6