3-[4-(1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 470314
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: N1(c2ncccn2)CC(CNC(=O)Nc2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N7O/c28-20(25-17-4-6-18(7-5-17)27-12-10-21-15-27)24-13-16-3-1-11-26(14-16)19-22-8-2-9-23-19/h2,4-10,12,15-16H,1,3,11,13-14H2,(H2,24,25,28)
• InChIKey: RREVEDUBWHSGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-[4-(imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-[4-(1H-imidazol-1-yl)phenyl]-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.953908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5620384
• LogD (pH = 7.4): 2.0070343
• Log P: 2.0396106
• 摩尔折射率: 119.7219 cm^3
• 极化性: 40.850952 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5