N,1,4,6-tetramethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 656528
• 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)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-11-6-7-14-15(8-11)21-16(20-14)10-22(4)18(24)17-12(2)9-13(3)23(5)19(17)25/h6-9H,10H2,1-5H3,(H,20,21)
• InChIKey: SRUBWNLWXUOYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,4,6-tetramethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1,4,6-tetramethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N,1,4,6-tetramethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2390517
• LogD (pH = 7.4): 1.5060332
• Log P: 1.5109437
• 摩尔折射率: 98.6243 cm^3
• 极化性: 37.867687 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.23
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3