2-amino-6-(2,6-difluorophenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 427964
• 分子式: C17H11F2N5O
• 平均质量: 339.2989464
• 单一同位素质量: 339.09316644
• SMILES: c1(c(nc(c2c(F)cccc2F)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1c(F)cccc1F
• InChI: InChI=1S/C17H11F2N5O/c1-25-17-22-7-9(8-23-17)10-5-14(24-16(21)11(10)6-20)15-12(18)3-2-4-13(15)19/h2-5,7-8H,1H3,(H2,21,24)
• InChIKey: DSSRKRRRWPZYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,6-difluorophenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,6-difluorophenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,6-difluorophenyl)-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.98502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.940502
• LogD (pH = 7.4): 2.9405103
• Log P: 2.9405105
• 摩尔折射率: 88.0433 cm^3
• 极化性: 34.36954 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.24
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3