4,6-dimethyl-2-oxo-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 836336
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N(Cc2cnccc2)C(C)C)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)cc([nH]c1=O)C)Cc1cccnc1)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)20(10-14-6-5-7-18-9-14)17(22)15-12(3)8-13(4)19-16(15)21/h5-9,11H,10H2,1-4H3,(H,19,21)
• InChIKey: GFBGNIAMFQEARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-isopropyl-4,6-dimethyl-2-oxo-N-(3-pyridinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8978777
• LogD (pH = 7.4): 0.9690334
• Log P: 0.9701322
• 摩尔折射率: 87.4594 cm^3
• 极化性: 32.729523 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.4
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3