2-(1H-imidazol-2-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase编号: 848572
• 分子式: C28H26N6O
• 平均质量: 462.54564
• 单一同位素质量: 462.21680948
• SMILES: n1c(c2c(nc1CNC(=O)c1c(c3ncc[nH]3)cccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C28H26N6O/c35-28(22-13-5-4-12-21(22)26-30-17-18-31-26)32-19-25-33-24-15-7-6-14-23(24)27(34-25)29-16-8-11-20-9-2-1-3-10-20/h1-7,9-10,12-15,17-18H,8,11,16,19H2,(H,30,31)(H,32,35)(H,29,33,34)
• InChIKey: WZYYPEWOQNEAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354471
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5376325
• LogD (pH = 7.4): 5.1194634
• Log P: 5.1389728
• 摩尔折射率: 149.4312 cm^3
• 极化性: 53.624897 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.67
• LOG S: -7.94
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 9