2-amino-4-(2-aminopyrimidin-5-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 680602
• 分子式: C17H11F3N6
• 平均质量: 356.3046496
• 单一同位素质量: 356.09972904
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc(C(F)(F)F)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H11F3N6/c18-17(19,20)11-3-1-2-9(4-11)14-5-12(13(6-21)15(22)26-14)10-7-24-16(23)25-8-10/h1-5,7-8H,(H2,22,26)(H2,23,24,25)
• InChIKey: SFFMHRLXPRPQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-[3-(trifluoromethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.47144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.859813
• LogD (pH = 7.4): 2.8616767
• Log P: 2.8617003
• 摩尔折射率: 91.8214 cm^3
• 极化性: 34.59632 Å^3
• 极化表面积: 114.5 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.93
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 3