3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 844405
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NC(c2nc(c[nH]2)C)CC)ccc1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H22N6O3/c1-4-14(16-19-9-11(2)20-16)22-17(26)21-12-6-5-7-13(8-12)24-15(25)10-23(3)18(24)27/h5-9,14H,4,10H2,1-3H3,(H,19,20)(H2,21,22,26)
• InChIKey: UETDQEHYQZRQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.732586
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10506071
• LogD (pH = 7.4): 0.66839427
• Log P: 0.68475735
• 摩尔折射率: 99.5573 cm^3
• 极化性: 37.29827 Å^3
• 极化表面积: 110.43 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: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 5