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

• ChemBase编号: 696559
• 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)Cc1ccncc1)CCc1ccccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)26-24(29)23-21(10-9-19-7-5-4-6-8-19)27(18(3)15-22(23)28)16-20-11-13-25-14-12-20/h4-8,11-15,17H,9-10,16H2,1-3H3,(H,26,29)
• InChIKey: DFAAQYHZNCXEMR-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-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-isopropyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.221037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4238083
• LogD (pH = 7.4): 3.445712
• Log P: 3.4460003
• 摩尔折射率: 118.1856 cm^3
• 极化性: 44.095875 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: -5.07
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6