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

• ChemBase编号: 749951
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C1(=O)N(c2cc(NC(=O)NCc3nc[nH]c3C)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C16H20N6O2/c1-11-14(19-10-18-11)9-17-15(23)20-12-4-3-5-13(8-12)22-7-6-21(2)16(22)24/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)(H2,17,20,23)
• InChIKey: ZKJYFOFZHSEKPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974734
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8535741
• LogD (pH = 7.4): -0.058209125
• Log P: 0.032181114
• 摩尔折射率: 91.1693 cm^3
• 极化性: 33.521973 Å^3
• 极化表面积: 93.36 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: 3
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4