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

• ChemBase编号: 698562
• 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)Cc1ccncc1)Cc1c(C)cccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C)C
• InChI: InChI=1S/C27H28N4O2S/c1-18-7-5-6-8-22(18)14-24-26(27(33)30(4)16-23-17-34-20(3)29-23)25(32)13-19(2)31(24)15-21-9-11-28-12-10-21/h5-13,17H,14-16H2,1-4H3
• InChIKey: BJWDTTZBWQVSPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 138.0946 cm^3
• 极化性: 51.371212 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.529775
• LogD (pH = 7.4): 3.5526478
• Log P: 3.5529485

Provided by Chembridge

• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -5.49