6,7-dimethoxy-2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)quinazolin-4-amine

• ChemBase编号: 333863
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12c(nc(nc1cc(c(c2)OC)OC)CN1CCN(Cc2c(C)cccc2)CC1)N
• Canonical SMILES: COc1cc2nc(CN3CCN(CC3)Cc3ccccc3C)nc(c2cc1OC)N
• InChI: InChI=1S/C23H29N5O2/c1-16-6-4-5-7-17(16)14-27-8-10-28(11-9-27)15-22-25-19-13-21(30-3)20(29-2)12-18(19)23(24)26-22/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,24,25,26)
• InChIKey: VFONHRURIYLWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)quinazolin-4-amine
• IUPAC传统名: 6,7-dimethoxy-2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)quinazolin-4-amine
• 别名: 6,7-dimethoxy-2-{[4-(2-methylbenzyl)-1-piperazinyl]methyl}-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7660967
• LogD (pH = 7.4): 2.5909312
• Log P: 3.3395529
• 摩尔折射率: 120.4981 cm^3
• 极化性: 46.96404 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -2.69
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4