N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 499098
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H19N5O2/c1-12-9-13(2)22(3)18(25)15(12)17(24)21-10-14-5-4-6-20-16(14)23-8-7-19-11-23/h4-9,11H,10H2,1-3H3,(H,21,24)
• InChIKey: FWYJWDOEMVKPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.869316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.103351906
• LogD (pH = 7.4): 0.5305009
• Log P: 0.5543712
• 摩尔折射率: 106.5539 cm^3
• 极化性: 35.475204 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.97
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4