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

• ChemBase编号: 623189
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCc2nc(sc2)C(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-13(2)17-21-15(12-27-17)8-9-20-18(25)22-14-4-6-16(7-5-14)24-11-10-23(3)19(24)26/h4-7,12-13H,8-11H2,1-3H3,(H2,20,22,25)
• InChIKey: CGEGWYPFODIBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2122972
• LogD (pH = 7.4): 2.2134671
• Log P: 2.2134821
• 摩尔折射率: 106.6147 cm^3
• 极化性: 39.99964 Å^3
• 极化表面积: 77.57 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: 2.41
• LOG S: -4.08
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6