2-amino-4-cyclopropyl-6-(3,4-difluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 764903
• 分子式: C15H11F2N3
• 平均质量: 271.2647464
• 单一同位素质量: 271.09210381
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)F)F)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H11F2N3/c16-12-4-3-9(5-13(12)17)14-6-10(8-1-2-8)11(7-18)15(19)20-14/h3-6,8H,1-2H2,(H2,19,20)
• InChIKey: NNTGBUCRQTUELE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.58732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.474239
• LogD (pH = 7.4): 3.4769297
• Log P: 3.476964
• 摩尔折射率: 72.2222 cm^3
• 极化性: 27.382948 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.73
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 2