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

• ChemBase编号: 841312
• 分子式: C17H16F3N3O
• 平均质量: 335.3236496
• 单一同位素质量: 335.12454681
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O/c1-2-15-21-8-12-9-23(10-14(12)22-15)16(24)7-11-4-3-5-13(6-11)17(18,19)20/h3-6,8H,2,7,9-10H2,1H3
• InChIKey: FFBFJCHLQQLLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-ethyl-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): 3.0498102
• LogD (pH = 7.4): 3.0498888
• Log P: 3.0498898
• 摩尔折射率: 83.5155 cm^3
• 极化性: 30.666767 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.7
• LOG S: -3.1
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3