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

• ChemBase编号: 581823
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: FC(CCc1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)(F)F
• InChI: InChI=1S/C17H20F3N5/c1-16(2,3)14-22-8-11-9-25(10-13(11)24-14)15-21-7-5-12(23-15)4-6-17(18,19)20/h5,7-8H,4,6,9-10H2,1-3H3
• InChIKey: HRNXIWYHWIQUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-tert-butyl-6-[4-(3,3,3-trifluoropropyl)pyrimidin-2-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): 4.1868587
• LogD (pH = 7.4): 4.1946445
• Log P: 4.1947446
• 摩尔折射率: 89.3357 cm^3
• 极化性: 32.44178 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4