N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 355271
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-6-15-12(2)10-14(18(24)22(15)5)17(23)20-11-13-8-7-9-19-16(13)21(3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
• InChIKey: CTGAOAKJBDAHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.096248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67586845
• LogD (pH = 7.4): 1.3933012
• Log P: 1.421773
• 摩尔折射率: 97.5581 cm^3
• 极化性: 35.71309 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5