1-[4-(2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 375146
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(nc(n1)CN(CC(=C)C)CC)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCN(Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2)CC(=C)C
• InChI: InChI=1S/C23H33N5O/c1-6-26(15-17(2)3)16-21-24-22-18(4)9-7-10-20(22)23(25-21)28-12-8-11-27(13-14-28)19(5)29/h7,9-10H,2,6,8,11-16H2,1,3-5H3
• InChIKey: DCVOXYBRBUILBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: N-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methyl-2-quinazolinyl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4671347
• LogD (pH = 7.4): 3.6117687
• Log P: 3.690449
• 摩尔折射率: 120.0172 cm^3
• 极化性: 46.521027 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5