2-amino-6-(3,5-difluorophenyl)-4-[1-(propan-2-yl)piperidin-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 519221
• 分子式: C20H22F2N4
• 平均质量: 356.4122864
• 单一同位素质量: 356.18125316
• SMILES: c1(c(nc(cc1C1CCN(CC1)C(C)C)c1cc(cc(c1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCN(CC1)C(C)C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H22F2N4/c1-12(2)26-5-3-13(4-6-26)17-10-19(25-20(24)18(17)11-23)14-7-15(21)9-16(22)8-14/h7-10,12-13H,3-6H2,1-2H3,(H2,24,25)
• InChIKey: ZBRVMJJBMJRSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-[1-(propan-2-yl)piperidin-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-(1-isopropylpiperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-difluorophenyl)-4-(1-isopropylpiperidin-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.563028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69313306
• LogD (pH = 7.4): 2.2191095
• Log P: 3.9571764
• 摩尔折射率: 99.7167 cm^3
• 极化性: 38.105766 Å^3
• 极化表面积: 65.94 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: 4.08
• LOG S: -4.54
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3