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

• ChemBase编号: 852249
• 分子式: C13H15ClN4O2
• 平均质量: 294.7368
• 单一同位素质量: 294.08835342
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H15ClN4O2/c1-7-10(13(20)18-8(2)11(7)14)12(19)16-4-3-9-5-15-6-17-9/h5-6H,3-4H2,1-2H3,(H,15,17)(H,16,19)(H,18,20)
• InChIKey: OCPHNQFGSJYBPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673143
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8897678
• LogD (pH = 7.4): -0.15471603
• Log P: -0.100643426
• 摩尔折射率: 77.4004 cm^3
• 极化性: 28.672686 Å^3
• 极化表面积: 86.88 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: 3
• Log P: -0.71
• LOG S: -2.05
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4