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

• ChemBase编号: 711404
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-11-5-6-14(20-10-11)18-7-4-8-19-16(22)15-12(2)9-13(3)21-17(15)23/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,20)(H,19,22)(H,21,23)
• InChIKey: HADFSRPOAUZRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.52833724
• LogD (pH = 7.4): 0.5438363
• Log P: 0.69093764
• 摩尔折射率: 93.2856 cm^3
• 极化性: 33.801716 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 1.06
• LOG S: -2.4
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6