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

• ChemBase编号: 696296
• 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(c(c1)C)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCCNc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c1-11-9-14(16(22)20-12(11)2)15(21)19-8-4-7-18-13-5-3-6-17-10-13/h3,5-6,9-10,18H,4,7-8H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: NZGZFMTXGRDZCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7261412
• LogD (pH = 7.4): -0.42342603
• Log P: -0.41694126
• 摩尔折射率: 87.9309 cm^3
• 极化性: 32.039753 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: -0.84
• LOG S: -1.98
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6