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

• ChemBase编号: 611023
• 分子式: C17H15F4N3O2
• 平均质量: 369.3135128
• 单一同位素质量: 369.11003962
• SMILES: N1(Cc2c(nc(nc2)c2ccccc2)C1)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H15F4N3O2/c18-16(19)17(20,21)10-26-9-14(25)24-7-12-6-22-15(23-13(12)8-24)11-4-2-1-3-5-11/h1-6,16H,7-10H2
• InChIKey: FAGBSJGQYWRJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-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-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 2-phenyl-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: 19.709324
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3964233
• LogD (pH = 7.4): 2.3964405
• Log P: 2.3964407
• 摩尔折射率: 94.6615 cm^3
• 极化性: 31.973557 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5