1-[4-(3-{[(adamantan-1-yl)amino]methyl}-7-(methylsulfanyl)quinolin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 447952
• 分子式: C27H36N4OS
• 平均质量: 464.66594
• 单一同位素质量: 464.26098279
• SMILES: c1(nc2c(cc1CNC13CC4CC(C1)CC(C3)C4)ccc(c2)SC)N1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC12CC3CC(C2)CC(C1)C3)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H36N4OS/c1-18(32)30-5-7-31(8-6-30)26-23(12-22-3-4-24(33-2)13-25(22)29-26)17-28-27-14-19-9-20(15-27)11-21(10-19)16-27/h3-4,12-13,19-21,28H,5-11,14-17H2,1-2H3
• InChIKey: JQBUIKKFCZKRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(adamantan-1-yl)amino]methyl}-7-(methylsulfanyl)quinolin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[(adamantan-1-ylamino)methyl]-7-(methylsulfanyl)quinolin-2-yl}piperazin-1-yl)ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-(methylthio)-3-quinolinyl]methyl}-1-adamantanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97975844
• LogD (pH = 7.4): 1.8857938
• Log P: 4.185388
• 摩尔折射率: 136.6664 cm^3
• 极化性: 54.109528 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4