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

• ChemBase编号: 327658
• 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)CCc1ccccc1
• Canonical SMILES: Cn1nc(c(c1C)CNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C
• InChI: InChI=1S/C28H31N5O2/c1-19-16-26(34)27(28(35)30-17-24-20(2)31-32(4)21(24)3)25(14-13-22-10-6-5-7-11-22)33(19)18-23-12-8-9-15-29-23/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,30,35)
• InChIKey: NCSVYAHDGMYFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-2-(2-phenylethyl)-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: 14.9836645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2179065
• LogD (pH = 7.4): 3.2371042
• Log P: 3.2373538
• 摩尔折射率: 151.7532 cm^3
• 极化性: 52.092506 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -7.41
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8