4,5-dimethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 704745
• 分子式: C19H16F3N5
• 平均质量: 371.3590496
• 单一同位素质量: 371.1357802
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1nc(nc(c1C)N1Cc2c(C1)nc(nc2)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5/c1-11-12(2)24-18(19(20,21)22)26-17(11)27-9-14-8-23-16(25-15(14)10-27)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
• InChIKey: USTIZSWFMOOADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.220937
• LogD (pH = 7.4): 5.221092
• Log P: 5.221094
• 摩尔折射率: 107.4521 cm^3
• 极化性: 35.250877 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.23
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2