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

• ChemBase编号: 479493
• 分子式: C20H23N3O2S2
• 平均质量: 401.54552
• 单一同位素质量: 401.12316899
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H23N3O2S2/c1-5-17-19(20(25)22(4)10-15-12-27-14(3)21-15)18(24)9-13(2)23(17)11-16-7-6-8-26-16/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: NRIGCXNRDILSNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0352945
• LogD (pH = 7.4): 3.0362647
• Log P: 3.036277
• 摩尔折射率: 112.0052 cm^3
• 极化性: 41.438072 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5