6-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 560120
• 分子式: C14H11F3N4O
• 平均质量: 308.2585496
• 单一同位素质量: 308.08849565
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CN2Cc3c(C2=O)cccn3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N4O/c1-8-5-11(14(15,16)17)20-12(19-8)7-21-6-10-9(13(21)22)3-2-4-18-10/h2-5H,6-7H2,1H3
• InChIKey: JPEAVGKJHSINIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.956944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6362946
• LogD (pH = 7.4): 1.636881
• Log P: 1.6368886
• 摩尔折射率: 71.7861 cm^3
• 极化性: 26.039406 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.58
• LOG S: -1.95
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2