7-fluoro-3-[(2-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 626953
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1c(c2cnc(nc2)NC(C)C)ncc1
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C20H19FN6O/c1-12(2)25-20-23-9-15(10-24-20)18-22-5-6-27(18)11-14-7-13-3-4-16(21)8-17(13)26-19(14)28/h3-10,12H,11H2,1-2H3,(H,26,28)(H,23,24,25)
• InChIKey: MQSCQNGIQCPZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[(2-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({2-[2-(isopropylamino)pyrimidin-5-yl]imidazol-1-yl}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-({2-[2-(isopropylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.060842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.069793
• LogD (pH = 7.4): 2.468043
• Log P: 2.4778595
• 摩尔折射率: 118.3487 cm^3
• 极化性: 39.210743 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5