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

• ChemBase编号: 487566
• 分子式: C16H15F2N3O2
• 平均质量: 319.3060064
• 单一同位素质量: 319.11323318
• SMILES: c1(c(cc(nc1N)C(O)(C)C)c1c(OC(F)F)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OC(F)F)C(O)(C)C
• InChI: InChI=1S/C16H15F2N3O2/c1-16(2,22)13-7-10(11(8-19)14(20)21-13)9-5-3-4-6-12(9)23-15(17)18/h3-7,15,22H,1-2H3,(H2,20,21)
• InChIKey: GNIKMSKTTIGTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(difluoromethoxy)phenyl]-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(difluoromethoxy)phenyl]-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(difluoromethoxy)phenyl]-6-(1-hydroxy-1-methylethyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.928236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.10861
• LogD (pH = 7.4): 3.1091585
• Log P: 3.1091657
• 摩尔折射率: 81.7458 cm^3
• 极化性: 31.438961 Å^3
• 极化表面积: 92.16 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: 2
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4