N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 737069
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H26N4O/c1-12-9-13(2)19-15(18-12)10-17-16(21)7-6-14-5-4-8-20(3)11-14/h9,14H,4-8,10-11H2,1-3H3,(H,17,21)
• InChIKey: AJNWRFMJQAQYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.5019245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2827866
• LogD (pH = 7.4): -0.6635205
• Log P: 1.0329349
• 摩尔折射率: 84.1586 cm^3
• 极化性: 32.484734 Å^3
• 极化表面积: 58.12 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: 0.97
• LOG S: -2.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5