1,5,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 757909
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-9-14(17(23)21(4)13(11)3)16(22)20-8-7-19-15-5-6-18-10-12(15)2/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)(H,20,22)
• InChIKey: NDZJWOSYQDHMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,5,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxopyridine-3-carboxamide
• 别名: 1,5,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.20335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72438693
• LogD (pH = 7.4): -0.672009
• Log P: 0.26019645
• 摩尔折射率: 93.0034 cm^3
• 极化性: 33.79833 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.1
• LOG S: -2.43
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5