4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 657474
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1c(N2CC(c3n(ccn3)CCCC)CCC2)cc(nc1N)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H26N6/c1-3-4-8-22-10-7-19-16(22)14-6-5-9-23(12-14)15-11-13(2)20-17(18)21-15/h7,10-11,14H,3-6,8-9,12H2,1-2H3,(H2,18,20,21)
• InChIKey: NGSWHXKKZUSOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.02175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.057914905
• LogD (pH = 7.4): 1.8961021
• Log P: 2.7112465
• 摩尔折射率: 94.5103 cm^3
• 极化性: 34.67186 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.5
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5