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

• ChemBase编号: 398491
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CC(N(C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C)C)c1nccs1
• InChI: InChI=1S/C27H28N4O2S/c1-18-9-5-6-10-21(18)16-23-25(27(33)30(4)20(3)26-29-13-14-34-26)24(32)15-19(2)31(23)17-22-11-7-8-12-28-22/h5-15,20H,16-17H2,1-4H3
• InChIKey: CGLYITMSLZBHLQ-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N,6-dimethyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-N-[1-(1,3-thiazol-2-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): 4.0542784
• LogD (pH = 7.4): 4.071589
• Log P: 4.0718145
• 摩尔折射率: 137.4748 cm^3
• 极化性: 51.45668 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -5.06
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7