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

• ChemBase编号: 681806
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1c(C)cc(n(c1=O)C)C)CC
• InChI: InChI=1S/C19H26N4O2/c1-6-23(7-2)17-15(9-8-10-20-17)12-21-18(24)16-13(3)11-14(4)22(5)19(16)25/h8-11H,6-7,12H2,1-5H3,(H,21,24)
• InChIKey: XLGULXIMUMXXTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9110587
• LogD (pH = 7.4): 1.5881515
• Log P: 1.6128665
• 摩尔折射率: 102.5313 cm^3
• 极化性: 37.553013 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6