ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 379439
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(nc(nc2c1cccc2)CN1C(C(=O)OCC)CCCC1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1nc2ccccc2c(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C24H33N5O3/c1-3-32-24(31)21-11-6-7-12-29(21)17-22-25-20-10-5-4-9-19(20)23(26-22)28-14-8-13-27(15-16-28)18(2)30/h4-5,9-10,21H,3,6-8,11-17H2,1-2H3
• InChIKey: USEGKRWVIKFDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-2-quinazolinyl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7468326
• LogD (pH = 7.4): 2.8044095
• Log P: 2.8051946
• 摩尔折射率: 124.2723 cm^3
• 极化性: 48.688866 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4