6-cyano-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 562562
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(ncc(s1)CNC(=O)c1cnc(C#N)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H14N4O2S/c1-24-15-4-2-3-12(7-15)18-22-11-16(25-18)10-21-17(23)13-5-6-14(8-19)20-9-13/h2-7,9,11H,10H2,1H3,(H,21,23)
• InChIKey: VPSWYCUDWHXRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 6-cyano-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.390476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4544344
• LogD (pH = 7.4): 2.4546375
• Log P: 2.4546406
• 摩尔折射率: 104.3957 cm^3
• 极化性: 36.117966 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.82
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5