6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]azepan-1-yl}quinazoline

• ChemBase编号: 319075
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCC(CC2)Oc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H35N5O2/c1-3-33-23-8-9-26-25(18-23)20(2)29-27(30-26)32-14-5-6-21(10-15-32)31-16-11-22(12-17-31)34-24-7-4-13-28-19-24/h4,7-9,13,18-19,21-22H,3,5-6,10-12,14-17H2,1-2H3
• InChIKey: PCNUSQNDEKUHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]azepan-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]azepan-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-{4-[4-(3-pyridinyloxy)-1-piperidinyl]-1-azepanyl}quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.22509445
• LogD (pH = 7.4): 1.8698703
• Log P: 3.521107
• 摩尔折射率: 134.9014 cm^3
• 极化性: 53.019382 Å^3
• 极化表面积: 63.61 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: 4.86
• LOG S: -6.24
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4