N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 366767
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1cn(c(c1C)C)CCNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C19H27N5O/c1-15-16(2)24(14-21-15)9-8-20-19(25)17-4-6-18(7-5-17)23-12-10-22(3)11-13-23/h4-7,14H,8-13H2,1-3H3,(H,20,25)
• InChIKey: CTHPMCSHLFJBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.6805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.966165
• LogD (pH = 7.4): 0.5538947
• Log P: 1.240584
• 摩尔折射率: 102.1935 cm^3
• 极化性: 37.92265 Å^3
• 极化表面积: 53.4 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: 1.55
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5