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

• ChemBase编号: 706818
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)(C)C
• InChI: InChI=1S/C25H29N3O3/c1-18-15-22(30)23(24(31)27-25(2,3)17-29)21(10-9-19-7-5-4-6-8-19)28(18)16-20-11-13-26-14-12-20/h4-8,11-15,29H,9-10,16-17H2,1-3H3,(H,27,31)
• InChIKey: QVWNVADDOUFDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.657475
• LogD (pH = 7.4): 2.6793785
• Log P: 2.679667
• 摩尔折射率: 124.3675 cm^3
• 极化性: 46.55054 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -5.21
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8