1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]urea

• ChemBase编号: 488984
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)NCC2N(CCN(C2)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2c([nH]1)cccc2)NCC1CN(C)CCN1C
• InChI: InChI=1S/C21H26N6O/c1-26-11-12-27(2)17(14-26)13-22-21(28)23-16-9-7-15(8-10-16)20-24-18-5-3-4-6-19(18)25-20/h3-10,17H,11-14H2,1-2H3,(H,24,25)(H2,22,23,28)
• InChIKey: AUAVVJMBHUFSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]urea
• IUPAC传统名: 1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]urea
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-N'-[(1,4-dimethylpiperazin-2-yl)methyl]urea

理论计算性质

Provided by Chembridge

• Log P: 1.94
• LOG S: -3.62
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 122.2459 cm^3
• 极化性: 44.331875 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.509792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25831735
• LogD (pH = 7.4): 1.6559958
• Log P: 2.3376462