4-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)quinazoline

• ChemBase编号: 474212
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C22H26N4O3/c1-25-7-9-26(10-8-25)22-17-11-15(5-6-18(17)23-14-24-22)16-12-19(27-2)21(29-4)20(13-16)28-3/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: OAURHJCUDWGBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)quinazoline
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)quinazoline
• 别名: 4-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0356278
• LogD (pH = 7.4): 2.7404573
• Log P: 3.148895
• 摩尔折射率: 114.1185 cm^3
• 极化性: 45.7154 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.96
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5