3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea

• ChemBase编号: 688837
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(c2nc(ncc2)C)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)12-26-13-21-10-18(26)11-23-20(27)25-17-6-4-5-16(9-17)19-7-8-22-15(3)24-19/h4-10,13-14H,11-12H2,1-3H3,(H2,23,25,27)
• InChIKey: WVFRQRPPQXHRQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1977496
• LogD (pH = 7.4): 2.7332976
• Log P: 2.7691574
• 摩尔折射率: 106.6331 cm^3
• 极化性: 40.960426 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6