N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 635317
• 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)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H26N4O/c1-4-20-7-5-14(6-8-20)10-16(21)17-11-15-18-12(2)9-13(3)19-15/h9,14H,4-8,10-11H2,1-3H3,(H,17,21)
• InChIKey: GVAYPCFIICFWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4035637
• LogD (pH = 7.4): -0.7663141
• Log P: 0.8895099
• 摩尔折射率: 84.3832 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: 1.14
• LOG S: -2.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5