1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 696533
• 分子式: C15H19F4N3O2
• 平均质量: 349.3238728
• 单一同位素质量: 349.14133974
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)COCC(C(F)F)(F)F)C
• InChI: InChI=1S/C15H19F4N3O2/c1-9(2)3-12-20-4-10-5-22(6-11(10)21-12)13(23)7-24-8-15(18,19)14(16)17/h4,9,14H,3,5-8H2,1-2H3
• InChIKey: WQEPOHKZDRPPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 2-isobutyl-6-[(2,2,3,3-tetrafluoropropoxy)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.709326
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9301739
• LogD (pH = 7.4): 1.9302403
• Log P: 1.9302411
• 摩尔折射率: 77.6513 cm^3
• 极化性: 29.1517 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6