3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase编号: 417959
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c([nH]c2c1ccc(NC(=O)N(CCn1c(ncc1)C)C)c2)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H22N6O/c1-4-16-20-14-6-5-13(11-15(14)21-16)19-17(24)22(3)9-10-23-8-7-18-12(23)2/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: TZBGAWSBTISPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]urea
• 别名: N'-(2-ethyl-1H-benzimidazol-6-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.248668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26676524
• LogD (pH = 7.4): 1.1964341
• Log P: 1.4646132
• 摩尔折射率: 93.7504 cm^3
• 极化性: 36.11449 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.83
• LOG S: -2.29
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5