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

• ChemBase编号: 791407
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1c(C)nc(nc1N1Cc2c(C1)cnc(n2)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5/c1-9-10(2)22-15(17(18,19)20)24-13(9)25-7-11-6-21-14(16(3,4)5)23-12(11)8-25/h6H,7-8H2,1-5H3
• InChIKey: MYZPWMLFVISGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-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): 5.1531243
• LogD (pH = 7.4): 5.153298
• Log P: 5.1533003
• 摩尔折射率: 90.3678 cm^3
• 极化性: 32.361595 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: 1.58
• LOG S: -3.11
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2