methyl 4-[(2-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase编号: 750416
• 分子式: C23H25F3N4O2
• 平均质量: 446.4654096
• 单一同位素质量: 446.19296072
• SMILES: n1c(c2c(nc1CN(Cc1c(C(F)(F)F)cccc1)C)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc(CN(Cc2ccccc2C(F)(F)F)C)nc2c1cccc2
• InChI: InChI=1S/C23H25F3N4O2/c1-30(14-16-8-3-5-10-18(16)23(24,25)26)15-20-28-19-11-6-4-9-17(19)22(29-20)27-13-7-12-21(31)32-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,27,28,29)
• InChIKey: MXXRPVYOTKZKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC传统名: methyl 4-[(2-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate
• 别名: methyl 4-{[2-({methyl[2-(trifluoromethyl)benzyl]amino}methyl)-4-quinazolinyl]amino}butanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0721965
• LogD (pH = 7.4): 4.6782074
• Log P: 4.695365
• 摩尔折射率: 118.2556 cm^3
• 极化性: 44.748245 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9