N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 422876
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C14H17N3O3/c1-9-6-12(18)7-13(20-9)14(19)15-4-5-17-8-16-10(2)11(17)3/h6-8H,4-5H2,1-3H3,(H,15,19)
• InChIKey: DPZXCZXNJVHIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.689242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8871493
• LogD (pH = 7.4): -0.08979389
• Log P: 0.07547063
• 摩尔折射率: 77.4605 cm^3
• 极化性: 28.043789 Å^3
• 极化表面积: 73.22 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: 1
• Log P: -0.13
• LOG S: -2.41
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4