1,4,6-trimethyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 414824
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1sc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(sc1CNC(=O)c1c(C)cc(n(c1=O)C)C)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-12-10-13(2)23(4)20(25)17(12)18(24)21-11-16-14(3)22-19(26-16)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H,21,24)
• InChIKey: FKCNXQITZAGINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3616152
• LogD (pH = 7.4): 2.3617918
• Log P: 2.3617942
• 摩尔折射率: 115.1345 cm^3
• 极化性: 39.75453 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4