2-oxo-6-(propan-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 776034
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c1-11(2)14-6-5-13(16(22)20-14)15(21)19-9-8-18-12-4-3-7-17-10-12/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: HPVKGTANYXQCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-(propan-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.109230705
• LogD (pH = 7.4): 0.1616562
• Log P: 0.16723295
• 摩尔折射率: 87.7791 cm^3
• 极化性: 32.039703 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: -0.88
• LOG S: -1.95
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6