3-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]propanamide

• ChemBase编号: 434905
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(cc(n1)CC)CCC(=O)N)N1CCCCC1
• Canonical SMILES: CCc1cc(CCC(=O)N)nc(n1)N1CCCCC1
• InChI: InChI=1S/C14H22N4O/c1-2-11-10-12(6-7-13(15)19)17-14(16-11)18-8-4-3-5-9-18/h10H,2-9H2,1H3,(H2,15,19)
• InChIKey: FOOKDNZMZWLZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]propanamide
• IUPAC传统名: 3-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]propanamide
• 别名: 3-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.984341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6618819
• LogD (pH = 7.4): 1.6680486
• Log P: 1.6681278
• 摩尔折射率: 75.7643 cm^3
• 极化性: 28.4975 Å^3
• 极化表面积: 72.11 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: 1.76
• LOG S: -2.62
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5