1-(4-{4-[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 471586
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n1c(c2c(nc1CN1CCN(c3ccc(C(=O)C)cc3)CC1)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN2CCN(CC2)c2ccc(cc2)C(=O)C)nc2c1cccc2
• InChI: InChI=1S/C30H33N5O2/c1-22(36)23-11-13-25(14-12-23)35-19-17-34(18-20-35)21-29-32-27-9-5-4-8-26(27)30(33-29)31-16-15-24-7-3-6-10-28(24)37-2/h3-14H,15-21H2,1-2H3,(H,31,32,33)
• InChIKey: GAFRZNWEZABHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-(4-{4-[(4-{[2-(2-methoxyphenyl)ethyl]amino}-2-quinazolinyl)methyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.989214
• LogD (pH = 7.4): 5.1132965
• Log P: 5.1151314
• 摩尔折射率: 150.1434 cm^3
• 极化性: 57.410355 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.36
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8