N-(5-fluoro-2-methylphenyl)-2-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}acetamide

• ChemBase编号: 611039
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1c(nc2c(c1NCC(=O)Nc1cc(ccc1C)F)CNC2)c1cnccc1
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C20H19FN6O/c1-12-4-5-14(21)7-16(12)25-18(28)11-24-20-15-9-23-10-17(15)26-19(27-20)13-3-2-6-22-8-13/h2-8,23H,9-11H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: XPJYUFRAWVJLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}acetamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}acetamide
• 别名: N~1~-(5-fluoro-2-methylphenyl)-N~2~-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.065969
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3175484
• LogD (pH = 7.4): 2.0084496
• Log P: 2.44912
• 摩尔折射率: 117.3837 cm^3
• 极化性: 39.43095 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.78
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 5