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

• ChemBase编号: 640847
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C)CCn1cccn1
• InChI: InChI=1S/C27H29N5O2/c1-20-9-4-5-10-22(20)18-24-26(27(34)30(3)15-16-31-14-8-13-29-31)25(33)17-21(2)32(24)19-23-11-6-7-12-28-23/h4-14,17H,15-16,18-19H2,1-3H3
• InChIKey: BDXUUQDCODRJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-N-[2-(pyrazol-1-yl)ethyl]-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N,6-dimethyl-2-(2-methylbenzyl)-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(2-pyridinylmethyl)-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): 3.2586973
• LogD (pH = 7.4): 3.2759738
• Log P: 3.2761989
• 摩尔折射率: 146.8253 cm^3
• 极化性: 50.492237 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.06
• LOG S: -5.85
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8