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

• ChemBase编号: 864700
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C15H19N3O2S/c1-5-12-13(21-10(4)18-12)7-16-14(19)11-6-8(2)9(3)17-15(11)20/h6H,5,7H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: PHVZHRGFNJUATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93558097
• LogD (pH = 7.4): 0.9368352
• Log P: 0.9369485
• 摩尔折射率: 84.2038 cm^3
• 极化性: 31.274733 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.19
• LOG S: -2.44
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4