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

• ChemBase编号: 353527
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc(nc2c1cccc2)CN(C1CCCCC1)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CN(C1CCCCC1)Cc1nc(N2CCN(CC2)C(=O)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H31N5O/c1-17(28)26-12-14-27(15-13-26)22-19-10-6-7-11-20(19)23-21(24-22)16-25(2)18-8-4-3-5-9-18/h6-7,10-11,18H,3-5,8-9,12-16H2,1-2H3
• InChIKey: LATMPLVREZVKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.485232
• LogD (pH = 7.4): 3.1339624
• Log P: 3.4987688
• 摩尔折射率: 112.9315 cm^3
• 极化性: 44.25644 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4