4-methyl-6-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 486356
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(N2CCC(Cn3nnc(c3)c3ccc(cc3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H25N7/c1-14-3-5-17(6-4-14)18-13-27(25-24-18)12-16-7-9-26(10-8-16)19-11-15(2)22-20(21)23-19/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,21,22,23)
• InChIKey: BTWBCDXJVKBYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.02277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7547331
• LogD (pH = 7.4): 2.8891356
• Log P: 3.5974317
• 摩尔折射率: 120.1071 cm^3
• 极化性: 41.06362 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.96
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4