N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide

• ChemBase编号: 517036
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)C(C)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H32N4O2/c1-16(2)24(30)28(21-7-8-21)15-20-14-19-6-5-17(3)13-22(19)25-23(20)27-11-9-26(10-12-27)18(4)29/h5-6,13-14,16,21H,7-12,15H2,1-4H3
• InChIKey: PGIXGEIWBXQAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.793564
• LogD (pH = 7.4): 3.2859924
• Log P: 3.298215
• 摩尔折射率: 119.3104 cm^3
• 极化性: 46.58021 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.47
• LOG S: -3.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4