2-ethyl-4-methyl-6-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 474389
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(nc(c1)C)CC)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-3-16-20-13(2)10-17(21-16)22-9-5-7-15(12-22)18(23)14-6-4-8-19-11-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3
• InChIKey: SAJRTWDDFCOGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-6-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-ethyl-4-methyl-6-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine
• 别名: [1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl](pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.719642
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3317081
• LogD (pH = 7.4): 2.6739225
• Log P: 2.8348296
• 摩尔折射率: 91.1953 cm^3
• 极化性: 34.111336 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.98
• LOG S: -4.01
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4