2-(3-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 566625
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C25H32N4O2/c1-18-14-23-20(3)26-25(27-24(23)15-19(18)2)29-9-5-8-28(10-11-29)17-21-6-4-7-22(16-21)31-13-12-30/h4,6-7,14-16,30H,5,8-13,17H2,1-3H3
• InChIKey: AZHMWPJUIAYXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3724614
• LogD (pH = 7.4): 3.1608984
• Log P: 4.1538844
• 摩尔折射率: 126.1326 cm^3
• 极化性: 48.9136 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.42
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6