1-[4-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}quinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 434059
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nc(nc2c1cccc2)CN(C1CCCCC1)CC#C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc2ccccc2c(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C25H33N5O/c1-3-14-30(21-10-5-4-6-11-21)19-24-26-23-13-8-7-12-22(23)25(27-24)29-16-9-15-28(17-18-29)20(2)31/h1,7-8,12-13,21H,4-6,9-11,14-19H2,2H3
• InChIKey: LXWCRYMRPGJPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}quinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}quinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: N-{[4-(4-acetyl-1,4-diazepan-1-yl)-2-quinazolinyl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5835238
• LogD (pH = 7.4): 3.7340565
• Log P: 3.8140163
• 摩尔折射率: 125.3771 cm^3
• 极化性: 48.688534 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6