4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(propan-2-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 863966
• 分子式: C18H22F3N5
• 平均质量: 365.3959896
• 单一同位素质量: 365.18273039
• SMILES: c1(nc(nc(c1)C(C)C)C(F)(F)F)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(nc(n1)C(F)(F)F)C(C)C)C
• InChI: InChI=1S/C18H22F3N5/c1-10(2)5-15-22-7-12-8-26(9-14(12)23-15)16-6-13(11(3)4)24-17(25-16)18(19,20)21/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: XPBRWGTYYAQLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(propan-2-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 2-isobutyl-6-[6-isopropyl-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): 5.44057
• LogD (pH = 7.4): 5.440717
• Log P: 5.440719
• 摩尔折射率: 94.6021 cm^3
• 极化性: 34.250484 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4