2-amino-6-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 457098
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: c1(c(cc(nc1N)C1CC1)c1c(nccc1)OCC(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1OCC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H13F3N4O/c17-16(18,19)8-24-15-10(2-1-5-22-15)11-6-13(9-3-4-9)23-14(21)12(11)7-20/h1-2,5-6,9H,3-4,8H2,(H2,21,23)
• InChIKey: MVLFBOGVFCNNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridine-3-carbonitrile
• 别名: 2'-amino-6'-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.281061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1075993
• LogD (pH = 7.4): 3.109775
• Log P: 3.109803
• 摩尔折射率: 81.8334 cm^3
• 极化性: 30.769024 Å^3
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.23
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 5