3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(quinolin-6-yl)urea

• ChemBase编号: 360480
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)17(12-24-10-9-20-13-24)23-18(25)22-15-6-7-16-14(11-15)5-4-8-21-16/h4-11,13,17H,12H2,1-3H3,(H2,22,23,25)
• InChIKey: DWYPHHJYQRGVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(quinolin-6-yl)urea
• IUPAC传统名: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(quinolin-6-yl)urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-quinolin-6-ylurea

理论计算性质

JChem

• Acid pKa: 13.539585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2803082
• LogD (pH = 7.4): 2.7801898
• Log P: 2.8477395
• 摩尔折射率: 98.1687 cm^3
• 极化性: 38.581448 Å^3
• 极化表面积: 71.84 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: 2.91
• LOG S: -4.15
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5