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

• ChemBase编号: 856164
• 分子式: C27H36N6O
• 平均质量: 460.61434
• 单一同位素质量: 460.2950598
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCN(Cc3ncccc3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H36N6O/c1-3-34-24-9-10-26-25(19-24)21(2)29-27(30-26)33-13-6-8-23(11-14-33)32-17-15-31(16-18-32)20-22-7-4-5-12-28-22/h4-5,7,9-10,12,19,23H,3,6,8,11,13-18,20H2,1-2H3
• InChIKey: GDVBLFZIALSWCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.61787975
• LogD (pH = 7.4): 2.4137616
• Log P: 3.5219603
• 摩尔折射率: 137.0577 cm^3
• 极化性: 53.883667 Å^3
• 极化表面积: 57.62 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: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.88
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4