4-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 396813
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(nc(cc1N1CC(c2ncc[nH]2)CCC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H28N6/c1-2-16-13-17(23-19(22-16)24-10-4-3-5-11-24)25-12-6-7-15(14-25)18-20-8-9-21-18/h8-9,13,15H,2-7,10-12,14H2,1H3,(H,20,21)
• InChIKey: CIBWBFQGJNFNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(piperidin-1-yl)pyrimidine
• 别名: 4-ethyl-6-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.472277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0240159
• LogD (pH = 7.4): 3.1635616
• Log P: 3.6515431
• 摩尔折射率: 102.2371 cm^3
• 极化性: 37.705677 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.54
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4