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

• ChemBase编号: 788690
• 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(Cc1n(ccn1)CC)C)c2)CC
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc2c(c1)[nH]c(n2)CC)C
• InChI: InChI=1S/C17H22N6O/c1-4-15-20-13-7-6-12(10-14(13)21-15)19-17(24)22(3)11-16-18-8-9-23(16)5-2/h6-10H,4-5,11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: VSBVALXXTZSDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44090387
• LogD (pH = 7.4): 1.6508235
• Log P: 1.6942751
• 摩尔折射率: 93.9089 cm^3
• 极化性: 36.10953 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: 1.19
• LOG S: -2.6
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5