methyl 4-[(2-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase编号: 314260
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1c(c2c(nc1CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc(CN(Cc2ccccc2)C[C@@H]2CCC(=O)N2)nc2c1cccc2
• InChI: InChI=1S/C26H31N5O3/c1-34-25(33)12-7-15-27-26-21-10-5-6-11-22(21)29-23(30-26)18-31(16-19-8-3-2-4-9-19)17-20-13-14-24(32)28-20/h2-6,8-11,20H,7,12-18H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
• InChIKey: RGIZOYRXBJSLLZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC传统名: methyl 4-[(2-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate
• 别名: methyl 4-({2-[(benzyl{[(2S)-5-oxo-2-pyrrolidinyl]methyl}amino)methyl]-4-quinazolinyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 14.219599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5041723
• LogD (pH = 7.4): 3.1194963
• Log P: 3.1371596
• 摩尔折射率: 132.241 cm^3
• 极化性: 51.646877 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.89
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 11