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

• ChemBase编号: 708769
• 分子式: C17H14N4O2S2
• 平均质量: 370.44866
• 单一同位素质量: 370.05581771
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H14N4O2S2/c1-10-12(6-18)15(22)19-7-13(10)17(23)21(2)8-11-9-25-16(20-11)14-4-3-5-24-14/h3-5,7,9H,8H2,1-2H3,(H,19,22)
• InChIKey: WTCYYXFHOYRDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0053573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4023602
• LogD (pH = 7.4): 0.9806915
• Log P: 1.4142013
• 摩尔折射率: 106.286 cm^3
• 极化性: 36.575386 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: 1.02
• LOG S: -3.04
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 4