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

• ChemBase编号: 514799
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)C(=O)NC1CC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)Cc1ccccc1C)C(=O)NC1CC1
• InChI: InChI=1S/C24H25N3O2/c1-16-5-3-4-6-19(16)14-21-23(24(29)26-20-7-8-20)22(28)13-17(2)27(21)15-18-9-11-25-12-10-18/h3-6,9-13,20H,7-8,14-15H2,1-2H3,(H,26,29)
• InChIKey: UHHKUSVKLGGDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1848428
• LogD (pH = 7.4): 3.2067463
• Log P: 3.2070346
• 摩尔折射率: 116.6696 cm^3
• 极化性: 43.361755 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.27
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6