3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 399801
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: C1(=O)N(c2cc(NC(=O)NCCSc3n(ccn3)C)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N6O2S/c1-21-8-6-19-16(21)26-11-7-18-15(24)20-13-4-3-5-14(12-13)23-10-9-22(2)17(23)25/h3-6,8,12H,7,9-11H2,1-2H3,(H2,18,20,24)
• InChIKey: DZFVAWPAAYKRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.272591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92721456
• LogD (pH = 7.4): 1.1019665
• Log P: 1.1048534
• 摩尔折射率: 103.3503 cm^3
• 极化性: 38.426037 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.58
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6