1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]azepan-4-amine

• ChemBase编号: 364123
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCCc2ncccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-3-30-21-9-10-23-22(17-21)18(2)27-24(28-23)29-15-6-8-20(12-16-29)26-14-11-19-7-4-5-13-25-19/h4-5,7,9-10,13,17,20,26H,3,6,8,11-12,14-16H2,1-2H3
• InChIKey: JVWSMWWGWLWEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]azepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]azepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(2-pyridinyl)ethyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2530202
• LogD (pH = 7.4): 1.0356233
• Log P: 3.5288055
• 摩尔折射率: 120.4123 cm^3
• 极化性: 47.485004 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.38
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5