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

• ChemBase编号: 432784
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H16N4O2S/c1-12-15(8-20)17(24)21-9-16(12)19(25)23(2)10-14-11-26-18(22-14)13-6-4-3-5-7-13/h3-7,9,11H,10H2,1-2H3,(H,21,24)
• InChIKey: IZASLCKYTAFMLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0053596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6251304
• LogD (pH = 7.4): 1.2035425
• Log P: 1.6370533
• 摩尔折射率: 109.3961 cm^3
• 极化性: 37.85044 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.33
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 4