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

• ChemBase编号: 706318
• 分子式: C26H39N5OS
• 平均质量: 469.68576
• 单一同位素质量: 469.28753189
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCC(N3CCSCC3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C26H39N5OS/c1-3-32-23-6-7-25-24(19-23)20(2)27-26(28-25)31-11-4-5-21(10-14-31)29-12-8-22(9-13-29)30-15-17-33-18-16-30/h6-7,19,21-22H,3-5,8-18H2,1-2H3
• InChIKey: XXNFUYQEKBPMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6728427
• LogD (pH = 7.4): 0.9040934
• Log P: 3.474533
• 摩尔折射率: 139.8853 cm^3
• 极化性: 54.88398 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.67
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3