6-cyano-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 827772
• 分子式: C19H12F2N4O2
• 平均质量: 366.3209864
• 单一同位素质量: 366.09283208
• SMILES: c1(c(CNC(=O)c2cnc(C#N)cc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H12F2N4O2/c20-14-4-6-17(16(21)8-14)27-19-13(2-1-7-23-19)11-25-18(26)12-3-5-15(9-22)24-10-12/h1-8,10H,11H2,(H,25,26)
• InChIKey: VAVKGJKPOPSZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-cyano-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.454657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.95873
• LogD (pH = 7.4): 2.9587846
• Log P: 2.9587855
• 摩尔折射率: 92.6686 cm^3
• 极化性: 34.397617 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: 2.6
• LOG S: -4.36
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5