2-amino-6-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 326611
• 分子式: C18H12F2N4O
• 平均质量: 338.3108864
• 单一同位素质量: 338.09791746
• SMILES: c1(c(nc(cc1c1cnccc1)c1ccc(OC(F)F)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H12F2N4O/c19-18(20)25-13-5-3-11(4-6-13)16-8-14(12-2-1-7-23-10-12)15(9-21)17(22)24-16/h1-8,10,18H,(H2,22,24)
• InChIKey: OGLZTPBQKBBVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[4-(difluoromethoxy)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-[4-(difluoromethoxy)phenyl]-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.24397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.564653
• LogD (pH = 7.4): 3.6083238
• Log P: 3.6089168
• 摩尔折射率: 88.8522 cm^3
• 极化性: 35.287075 Å^3
• 极化表面积: 84.82 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: 3.33
• LOG S: -4.78
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 4