3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 566274
• 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)NCc3nc(sc3)N(C)C)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H22N6O2S/c1-21(2)16-20-13(11-26-16)10-18-15(24)19-12-5-4-6-14(9-12)23-8-7-22(3)17(23)25/h4-6,9,11H,7-8,10H2,1-3H3,(H2,18,19,24)
• InChIKey: GVWFCXHWIMIWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.236855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4017633
• LogD (pH = 7.4): 1.4021707
• Log P: 1.4021765
• 摩尔折射率: 102.1751 cm^3
• 极化性: 37.561226 Å^3
• 极化表面积: 80.81 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: 0.86
• LOG S: -2.67
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5