1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 520193
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H20F3N3O/c1-12(2)6-17-23-9-14-10-25(11-16(14)24-17)18(26)8-13-4-3-5-15(7-13)19(20,21)22/h3-5,7,9,12H,6,8,10-11H2,1-2H3
• InChIKey: URDWIIFCJWHHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-isobutyl-6-{[3-(trifluoromethyl)phenyl]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7779922
• LogD (pH = 7.4): 3.778059
• Log P: 3.7780597
• 摩尔折射率: 92.6651 cm^3
• 极化性: 34.306732 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4