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

• ChemBase编号: 856075
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)26-24(29)23-21(13-12-19-9-5-4-6-10-19)27(18(3)15-22(23)28)16-20-11-7-8-14-25-20/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,26,29)
• InChIKey: ABARDXIOPGREBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.510103
• LogD (pH = 7.4): 3.5272489
• Log P: 3.5274723
• 摩尔折射率: 117.6634 cm^3
• 极化性: 44.097008 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.68
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6