5-chloro-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 421759
• 分子式: C13H15ClN4O2
• 平均质量: 294.7368
• 单一同位素质量: 294.08835342
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCn1cnc(c1C)C
• InChI: InChI=1S/C13H15ClN4O2/c1-8-9(2)18(7-17-8)4-3-15-12(19)10-5-11(14)13(20)16-6-10/h5-7H,3-4H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: LFHICPQYNROVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1953964
• LogD (pH = 7.4): -0.40344313
• Log P: -0.23270673
• 摩尔折射率: 77.2364 cm^3
• 极化性: 28.532951 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.0
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4