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

• ChemBase编号: 384298
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1c(ccs1)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H30N4O2S/c1-17-4-5-20-15-21(16-30(22-6-7-22)26(32)24-18(2)8-13-33-24)25(27-23(20)14-17)29-11-9-28(10-12-29)19(3)31/h4-5,8,13-15,22H,6-7,9-12,16H2,1-3H3
• InChIKey: IIBOGSWYJUSUNC-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-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8305728
• LogD (pH = 7.4): 4.3229494
• Log P: 4.33517
• 摩尔折射率: 132.7106 cm^3
• 极化性: 50.85017 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: 2.74
• LOG S: -4.79
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5