4-[2-amino-3-cyano-6-(3,5-difluorophenyl)pyridin-4-yl]benzamide

• ChemBase编号: 463108
• 分子式: C19H12F2N4O
• 平均质量: 350.3215864
• 单一同位素质量: 350.09791746
• SMILES: c1(c(nc(cc1c1ccc(C(=O)N)cc1)c1cc(cc(c1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)N)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H12F2N4O/c20-13-5-12(6-14(21)7-13)17-8-15(16(9-22)18(23)25-17)10-1-3-11(4-2-10)19(24)26/h1-8H,(H2,23,25)(H2,24,26)
• InChIKey: RSRIOCPBQCKETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(3,5-difluorophenyl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(3,5-difluorophenyl)pyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-6-(3,5-difluorophenyl)pyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.337773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1929252
• LogD (pH = 7.4): 3.1935387
• Log P: 3.1935463
• 摩尔折射率: 94.0482 cm^3
• 极化性: 36.4343 Å^3
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.68
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 3