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

• ChemBase编号: 617254
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1(c2c(CNc3nc(ncc3CCC)C)cccn2)ncnc1
• Canonical SMILES: CCCc1cnc(nc1NCc1cccnc1n1cncn1)C
• InChI: InChI=1S/C16H19N7/c1-3-5-13-8-19-12(2)22-15(13)20-9-14-6-4-7-18-16(14)23-11-17-10-21-23/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,19,20,22)
• InChIKey: BSRWAIHBZCIMGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.403315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7327893
• LogD (pH = 7.4): 2.4117966
• Log P: 2.4348638
• 摩尔折射率: 92.4022 cm^3
• 极化性: 32.952778 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.17
• LOG S: -3.31
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6