(5S)-5-{[benzyl({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 677115
• 分子式: C26H27N5OS
• 平均质量: 457.59048
• 单一同位素质量: 457.19363151
• SMILES: n1c(c2c(nc1CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)cccc2)NCc1sccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(NCc2cccs2)c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5OS/c32-25-13-12-20(28-25)17-31(16-19-7-2-1-3-8-19)18-24-29-23-11-5-4-10-22(23)26(30-24)27-15-21-9-6-14-33-21/h1-11,14,20H,12-13,15-18H2,(H,28,32)(H,27,29,30)/t20-/m0/s1
• InChIKey: NGDTVMPYCFMUHM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[benzyl({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[benzyl({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[benzyl({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.175422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.066849
• LogD (pH = 7.4): 4.6813374
• Log P: 4.6989546
• 摩尔折射率: 133.4354 cm^3
• 极化性: 51.770454 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9