N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 573586
• 分子式: C19H15F4N5
• 平均质量: 389.3495128
• 单一同位素质量: 389.12635839
• SMILES: n1c(nc2c(c1NCc1c(C(F)(F)F)ccc(c1)F)CNC2)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(nc2c1CNC2)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C19H15F4N5/c20-13-3-4-15(19(21,22)23)12(6-13)8-26-18-14-9-25-10-16(14)27-17(28-18)11-2-1-5-24-7-11/h1-7,25H,8-10H2,(H,26,27,28)
• InChIKey: NBHJXBWZZLRALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.875755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4062319
• LogD (pH = 7.4): 3.0975628
• Log P: 3.5391417
• 摩尔折射率: 108.5669 cm^3
• 极化性: 35.698174 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 1.68
• LOG S: -2.46
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5