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

• ChemBase编号: 793357
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-4-23-13(3)11-12(2)17(19(23)25)18(24)20-10-9-16-21-14-7-5-6-8-15(14)22-16/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: NGUKSCVXXBZVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8056755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1409605
• LogD (pH = 7.4): 1.3638211
• Log P: 1.367667
• 摩尔折射率: 98.1344 cm^3
• 极化性: 37.948692 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.28
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5