ethyl 4-{[4-(cyclohexylamino)quinazolin-2-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 476833
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(C(=O)OCC)CC1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(NC2CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)27-14-12-26(13-15-27)16-20-24-19-11-7-6-10-18(19)21(25-20)23-17-8-4-3-5-9-17/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3,(H,23,24,25)
• InChIKey: BPKBTKVRPAIDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(cyclohexylamino)quinazolin-2-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(cyclohexylamino)quinazolin-2-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(cyclohexylamino)-2-quinazolinyl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.407808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7497482
• LogD (pH = 7.4): 3.8092525
• Log P: 3.8100662
• 摩尔折射率: 115.0689 cm^3
• 极化性: 44.93569 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.12
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4