2-amino-4-cyclopropyl-6-(3-fluoro-4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 397226
• 分子式: C16H14FN3O
• 平均质量: 283.3002632
• 单一同位素质量: 283.1120903
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)OC)F)C1CC1)C#N
• Canonical SMILES: COc1ccc(cc1F)c1nc(N)c(c(c1)C1CC1)C#N
• InChI: InChI=1S/C16H14FN3O/c1-21-15-5-4-10(6-13(15)17)14-7-11(9-2-3-9)12(8-18)16(19)20-14/h4-7,9H,2-3H2,1H3,(H2,19,20)
• InChIKey: DNGRLRBGNZWEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-cyclopropyl-6-(3-fluoro-4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-cyclopropyl-6-(3-fluoro-4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-cyclopropyl-6-(3-fluoro-4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.591148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1735265
• LogD (pH = 7.4): 3.176552
• Log P: 3.1765907
• 摩尔折射率: 78.469 cm^3
• 极化性: 30.232718 Å^3
• 极化表面积: 71.93 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: 1
• Log P: 3.77
• LOG S: -4.75
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 3