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

• ChemBase编号: 651580
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N(C(c1c(nn(c1C)C)C)C)C
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccccn1)Cc1ccccc1C)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C30H35N5O2/c1-19-12-8-9-13-24(19)17-26-29(27(36)16-20(2)35(26)18-25-14-10-11-15-31-25)30(37)33(6)22(4)28-21(3)32-34(7)23(28)5/h8-16,22H,17-18H2,1-7H3
• InChIKey: AULYNCNWVQEFAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.927097
• LogD (pH = 7.4): 3.9462092
• Log P: 3.9464576
• 摩尔折射率: 161.5089 cm^3
• 极化性: 55.775467 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.26
• LOG S: -4.45
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7