4,6-dimethyl-N-{2-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 705059
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-12-10-13(2)20-18(23)16(12)17(22)19-11-14(3)21(4)15-8-6-5-7-9-15/h5-10,14H,11H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: BFQWFPNLSJIPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{2-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{2-[methyl(phenyl)amino]propyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-{2-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7489672
• LogD (pH = 7.4): 1.7919453
• Log P: 1.7926122
• 摩尔折射率: 93.876 cm^3
• 极化性: 34.77185 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5