2-[(2-hydroxyethyl)[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]amino]ethan-1-ol

• ChemBase编号: 604735
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(c2c(nc1CN(CCO)CCO)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: OCCN(Cc1nc(NCc2ccc(cc2)C)c2c(n1)cccc2)CCO
• InChI: InChI=1S/C21H26N4O2/c1-16-6-8-17(9-7-16)14-22-21-18-4-2-3-5-19(18)23-20(24-21)15-25(10-12-26)11-13-27/h2-9,26-27H,10-15H2,1H3,(H,22,23,24)
• InChIKey: XYXSERSRVSCQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]amino]ethanol
• 别名: 2,2'-[({4-[(4-methylbenzyl)amino]-2-quinazolinyl}methyl)imino]diethanol

理论计算性质

JChem

• Acid pKa: 15.290949
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2087827
• LogD (pH = 7.4): 2.839303
• Log P: 2.857815
• 摩尔折射率: 109.5996 cm^3
• 极化性: 42.372467 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.15
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9