N,6-dimethyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 526087
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)14-17-12(8-21-14)7-18(4)15(20)11-5-10(3)16-13(19)6-11/h5-6,8-9H,7H2,1-4H3,(H,16,19)
• InChIKey: LHXGIHPGEWIJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1251266
• LogD (pH = 7.4): 1.1256108
• Log P: 1.1257226
• 摩尔折射率: 84.4201 cm^3
• 极化性: 31.35472 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: 0.47
• LOG S: -1.83
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4