2-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 860872
• 分子式: C26H25N5OS
• 平均质量: 455.5746
• 单一同位素质量: 455.17798145
• SMILES: n1c(c2c(nc1CN(Cc1c3c(nccc3)c(cc1)OC)C)cccc2)NCc1sccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(NCc2cccs2)c2c(n1)cccc2)C
• InChI: InChI=1S/C26H25N5OS/c1-31(16-18-11-12-23(32-2)25-20(18)9-5-13-27-25)17-24-29-22-10-4-3-8-21(22)26(30-24)28-15-19-7-6-14-33-19/h3-14H,15-17H2,1-2H3,(H,28,29,30)
• InChIKey: OLFLNFIWQQKBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 2-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• 别名: 2-{[[(8-methoxy-5-quinolinyl)methyl](methyl)amino]methyl}-N-(2-thienylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.822891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.189487
• LogD (pH = 7.4): 5.2707696
• Log P: 5.336968
• 摩尔折射率: 133.8608 cm^3
• 极化性: 53.10249 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.58
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7