(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine

• ChemBase编号: 6367
• 分子式: C22H24BrFN4O2
• 平均质量: 475.3539632
• 单一同位素质量: 474.10666625
• SMILES: C1CN(C)CCC1COc1cc2c(cc1OC)/c(=N/c1ccc(Br)cc1F)/nc[nH]2
• Canonical SMILES: COc1cc2c(cc1OCC1CCN(CC1)C)[nH]cn/c/2=N\c1ccc(cc1F)Br
• InChI: InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
• InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine
• IUPAC传统名: (4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1H-quinazolin-4-imine
• 别名: 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE

登记号

• PubChem SID: 162103394
• PubChem CID: 3081361

理论计算性质

JChem

• Acid pKa: 10.80756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6147532
• LogD (pH = 7.4): 2.1510468
• Log P: 3.7855854
• 摩尔折射率: 122.4463 cm^3
• 极化性: 44.77198 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.85
• LOG S: -5.26
• 溶解度: 2.61e-03 g/l

详细说明

DrugBank - DB08764

Drug information: experimental