N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 845758
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H25N5OS/c1-21-10-12-23(13-11-21)16-5-3-15(4-6-16)17(24)19-8-14-25-18-20-7-9-22(18)2/h3-7,9H,8,10-14H2,1-2H3,(H,19,24)
• InChIKey: LSIMOFBZOPCKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.690859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45938978
• LogD (pH = 7.4): 1.4380825
• Log P: 1.9624343
• 摩尔折射率: 104.8877 cm^3
• 极化性: 39.22307 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6