2-amino-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 821773
• 分子式: C17H13F4N3O
• 平均质量: 351.2982328
• 单一同位素质量: 351.09947493
• SMILES: c1(c(nc(c2c(C(F)(F)F)cc(cc2)F)cc1C1COCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C17H13F4N3O/c18-10-1-2-11(14(5-10)17(19,20)21)15-6-12(9-3-4-25-8-9)13(7-22)16(23)24-15/h1-2,5-6,9H,3-4,8H2,(H2,23,24)
• InChIKey: WEYRZTNCKUYHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-[4-fluoro-2-(trifluoromethyl)phenyl]-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.488512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4862652
• LogD (pH = 7.4): 3.4866996
• Log P: 3.486705
• 摩尔折射率: 84.653 cm^3
• 极化性: 31.379923 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: 3.38
• LOG S: -4.91
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 3