6-(2,6-dimethoxypyridin-3-yl)-4-(4-methylpiperazin-1-yl)quinazoline

• ChemBase编号: 484546
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1c1ccc2c(c1)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C20H23N5O2/c1-24-8-10-25(11-9-24)19-16-12-14(4-6-17(16)21-13-22-19)15-5-7-18(26-2)23-20(15)27-3/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: MFDVCNADXGPROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethoxypyridin-3-yl)-4-(4-methylpiperazin-1-yl)quinazoline
• IUPAC传统名: 6-(2,6-dimethoxypyridin-3-yl)-4-(4-methylpiperazin-1-yl)quinazoline
• 别名: 6-(2,6-dimethoxypyridin-3-yl)-4-(4-methylpiperazin-1-yl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1759465
• LogD (pH = 7.4): 2.874083
• Log P: 3.277809
• 摩尔折射率: 106.1254 cm^3
• 极化性: 42.310444 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.96
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4