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

• ChemBase编号: 324983
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1c(n(nc1C)C)C)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccccn1)Cc1ccccc1C)C(=O)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C28H31N5O2/c1-18-10-6-7-11-22(18)15-25-27(28(35)30-16-24-20(3)31-32(5)21(24)4)26(34)14-19(2)33(25)17-23-12-8-9-13-29-23/h6-14H,15-17H2,1-5H3,(H,30,35)
• InChIKey: NMGQPECEAQCHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2867596
• LogD (pH = 7.4): 3.3059568
• Log P: 3.3062065
• 摩尔折射率: 152.1934 cm^3
• 极化性: 52.09046 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -7.62
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7