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

• ChemBase编号: 669723
• 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)Cc1c(C)cccc1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C)(C)C
• InChI: InChI=1S/C25H29N3O3/c1-17-7-5-6-8-20(17)14-21-23(24(31)27-25(3,4)16-29)22(30)13-18(2)28(21)15-19-9-11-26-12-10-19/h5-13,29H,14-16H2,1-4H3,(H,27,31)
• InChIKey: LYBPKKZHLBHBPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6424265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.726328
• LogD (pH = 7.4): 2.7482312
• Log P: 2.7485197
• 摩尔折射率: 124.8077 cm^3
• 极化性: 46.5485 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -4.15
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7