1-(2,3-dimethylquinoxalin-6-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 639575
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CC(N(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)Cc1nccn1C)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)25(11-18-20-8-9-24(18)5)19(26)23-15-6-7-16-17(10-15)22-14(4)13(3)21-16/h6-10,12H,11H2,1-5H3,(H,23,26)
• InChIKey: IIECNBUYQHALDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-isopropyl-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(2,3-dimethylquinoxalin-6-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.060141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0413426
• LogD (pH = 7.4): 1.5719422
• Log P: 1.5895643
• 摩尔折射率: 100.925 cm^3
• 极化性: 39.286182 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4