6-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 493321
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(c1cc(F)ccc1)N(C)C)C2
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1Cc2c(C1)nc([nH]c2=O)C)N(C)C
• InChI: InChI=1S/C17H19FN4O2/c1-10-19-14-9-22(8-13(14)16(23)20-10)17(24)15(21(2)3)11-5-4-6-12(18)7-11/h4-7,15H,8-9H2,1-3H3,(H,19,20,23)
• InChIKey: BRUKNZHLYXMWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(dimethylamino)(3-fluorophenyl)acetyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.942881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2780752
• LogD (pH = 7.4): 0.042419832
• Log P: 0.10692656
• 摩尔折射率: 88.5843 cm^3
• 极化性: 33.253944 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3