4,6-dimethyl-2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 636386
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCCc1ccccn1
• InChI: InChI=1S/C17H21N3O2/c1-12-11-13(2)20-17(22)15(12)16(21)19-10-6-4-8-14-7-3-5-9-18-14/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QXXMRPRYBZPPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[4-(pyridin-2-yl)butyl]-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[4-(2-pyridinyl)butyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0349245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6921732
• LogD (pH = 7.4): 1.0181816
• Log P: 1.0247877
• 摩尔折射率: 86.9285 cm^3
• 极化性: 32.657234 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.01
• LOG S: -0.95
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6