5-butyl-4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 756023
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(n2cnnc2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)n1cnnc1)N
• InChI: InChI=1S/C16H25N7/c1-3-4-5-14-12(2)20-16(17)21-15(14)22-8-6-13(7-9-22)23-10-18-19-11-23/h10-11,13H,3-9H2,1-2H3,(H2,17,20,21)
• InChIKey: YCMANXZWMQWKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.722374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23114716
• LogD (pH = 7.4): 1.0403504
• Log P: 1.5352314
• 摩尔折射率: 95.1352 cm^3
• 极化性: 33.80488 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.95
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5