1-[4-(2-{[benzyl(2-phenylethyl)amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 634247
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: c1(nc(nc2c1cccc2)CN(Cc1ccccc1)CCc1ccccc1)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1nc(CN(Cc2ccccc2)CCc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C30H33N5O/c1-24(36)34-18-20-35(21-19-34)30-27-14-8-9-15-28(27)31-29(32-30)23-33(22-26-12-6-3-7-13-26)17-16-25-10-4-2-5-11-25/h2-15H,16-23H2,1H3
• InChIKey: UYRFZVQLWZNPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{[benzyl(2-phenylethyl)amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{[benzyl(2-phenylethyl)amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethanone
• 别名: N-{[4-(4-acetyl-1-piperazinyl)-2-quinazolinyl]methyl}-N-benzyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.067507
• LogD (pH = 7.4): 5.396861
• Log P: 5.528249
• 摩尔折射率: 145.8975 cm^3
• 极化性: 56.781353 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8