1-{2-fluoro-3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}ethan-1-one

• ChemBase编号: 366212
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c(c(C(=O)C)ccc1)F
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1cccc(c1F)C(=O)C
• InChI: InChI=1S/C21H21FN4O/c1-14(27)16-4-3-5-17(20(16)22)15-6-7-19-18(12-15)21(24-13-23-19)26-10-8-25(2)9-11-26/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: SWWXEJAPHOOYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-fluoro-3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-fluoro-3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}ethanone
• 别名: 1-{2-fluoro-3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.247329
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2195724
• LogD (pH = 7.4): 2.9183629
• Log P: 3.3222582
• 摩尔折射率: 105.3481 cm^3
• 极化性: 41.543385 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.56
• LOG S: -3.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3