6-(8-methoxyquinolin-5-yl)-4-(4-methylpiperazin-1-yl)quinazoline

• ChemBase编号: 379878
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c2c3c(nccc3)c(cc2)OC)c1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc2c(c1)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C23H23N5O/c1-27-10-12-28(13-11-27)23-19-14-16(5-7-20(19)25-15-26-23)17-6-8-21(29-2)22-18(17)4-3-9-24-22/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: FIACXZQDQCKSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxyquinolin-5-yl)-4-(4-methylpiperazin-1-yl)quinazoline
• IUPAC传统名: 6-(8-methoxyquinolin-5-yl)-4-(4-methylpiperazin-1-yl)quinazoline
• 别名: 6-(8-methoxyquinolin-5-yl)-4-(4-methylpiperazin-1-yl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.509108
• LogD (pH = 7.4): 3.2139344
• Log P: 3.6218922
• 摩尔折射率: 115.1134 cm^3
• 极化性: 47.42024 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.76
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3