N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 582054
• 分子式: C18H18F4N4O
• 平均质量: 382.3553328
• 单一同位素质量: 382.1416741
• SMILES: N1(C(=O)Nc2cc(c(C(F)(F)F)cc2)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(c(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C18H18F4N4O/c1-10(2)5-16-23-7-11-8-26(9-15(11)25-16)17(27)24-12-3-4-13(14(19)6-12)18(20,21)22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,24,27)
• InChIKey: ZOPZPDYHYUPKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.772125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.130423
• LogD (pH = 7.4): 4.130488
• Log P: 4.130491
• 摩尔折射率: 93.2914 cm^3
• 极化性: 33.44836 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4