6-ethoxy-4-methyl-2-{4-[4-(quinazolin-4-yl)piperazin-1-yl]azepan-1-yl}quinazoline

• ChemBase编号: 582027
• 分子式: C29H35N7O
• 平均质量: 497.6345
• 单一同位素质量: 497.29030878
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCN(c3c4c(ncn3)cccc4)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C29H35N7O/c1-3-37-23-10-11-27-25(19-23)21(2)32-29(33-27)36-13-6-7-22(12-14-36)34-15-17-35(18-16-34)28-24-8-4-5-9-26(24)30-20-31-28/h4-5,8-11,19-20,22H,3,6-7,12-18H2,1-2H3
• InChIKey: CWKKFHFPKXCTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[4-(quinazolin-4-yl)piperazin-1-yl]azepan-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[4-(quinazolin-4-yl)piperazin-1-yl]azepan-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-{4-[4-(4-quinazolinyl)-1-piperazinyl]-1-azepanyl}quinazoline

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1042337
• LogD (pH = 7.4): 3.9488168
• Log P: 4.8710823
• 摩尔折射率: 148.6787 cm^3
• 极化性: 58.287975 Å^3
• 极化表面积: 70.51 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: 6
• 质子供体: 0
• Log P: 4.93
• LOG S: -7.14
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3