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

• ChemBase编号: 826900
• 分子式: C17H21F3N6
• 平均质量: 366.3840496
• 单一同位素质量: 366.17797936
• SMILES: n1c(nc(C(F)(F)F)cc1N1Cc2c(nc(nc2)C(C)(C)C)C1)N(C)C
• Canonical SMILES: CN(c1nc(cc(n1)C(F)(F)F)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H21F3N6/c1-16(2,3)14-21-7-10-8-26(9-11(10)22-14)13-6-12(17(18,19)20)23-15(24-13)25(4)5/h6-7H,8-9H2,1-5H3
• InChIKey: YEHVIMRRZZYWPQ-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}-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.909214
• LogD (pH = 7.4): 4.9226847
• Log P: 4.922859
• 摩尔折射率: 95.0768 cm^3
• 极化性: 33.668983 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.9
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3