1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]azepan-4-amine

• ChemBase编号: 663584
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCCOc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C24H31N5O2/c1-3-30-20-8-9-23-22(16-20)18(2)27-24(28-23)29-13-5-6-19(10-14-29)26-12-15-31-21-7-4-11-25-17-21/h4,7-9,11,16-17,19,26H,3,5-6,10,12-15H2,1-2H3
• InChIKey: FAKYDSMDGKZWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]azepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]azepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(3-pyridinyloxy)ethyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16907929
• LogD (pH = 7.4): 0.9154964
• Log P: 3.1298974
• 摩尔折射率: 122.1747 cm^3
• 极化性: 48.220207 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.75
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6