ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methylquinazolin-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 643036
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OCC)CCCC1)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H35N5O3/c1-4-33-25(32)21-11-5-6-12-30(21)17-22-26-23-18(2)9-7-10-20(23)24(27-22)29-14-8-13-28(15-16-29)19(3)31/h7,9-10,21H,4-6,8,11-17H2,1-3H3
• InChIKey: HSVKRFKVRQZWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methylquinazolin-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methylquinazolin-2-yl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methyl-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): 3.246574
• LogD (pH = 7.4): 3.3042154
• Log P: 3.3050015
• 摩尔折射率: 129.3135 cm^3
• 极化性: 50.453377 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: 2.37
• LOG S: -3.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4