1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 379150
• 分子式: C16H15F3N4O3
• 平均质量: 368.3105096
• 单一同位素质量: 368.10962502
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cn1c(=O)c(C(F)(F)F)ccc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O3/c1-9-20-12-7-23(6-10(12)14(25)21(9)2)13(24)8-22-5-3-4-11(15(22)26)16(17,18)19/h3-5H,6-8H2,1-2H3
• InChIKey: RJKLFFYIQGNQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 2,3-dimethyl-6-{[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 16.18241
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85940385
• LogD (pH = 7.4): -0.8594033
• Log P: -0.8594033
• 摩尔折射率: 87.1502 cm^3
• 极化性: 31.166212 Å^3
• 极化表面积: 73.29 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: 0.82
• LOG S: -2.59
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 3