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

• ChemBase编号: 610057
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c2c(nc(n1)CN1C(CC(=O)OCC)CCCC1)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C26H37N5O3/c1-4-34-24(33)17-21-10-5-6-12-31(21)18-23-27-25-19(2)9-7-11-22(25)26(28-23)30-14-8-13-29(15-16-30)20(3)32/h7,9,11,21H,4-6,8,10,12-18H2,1-3H3
• InChIKey: BBYKSVSIALLQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methylquinazolin-2-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methylquinazolin-2-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methyl-2-quinazolinyl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.300547
• LogD (pH = 7.4): 3.3250568
• Log P: 3.3817806
• 摩尔折射率: 133.9378 cm^3
• 极化性: 52.295273 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5