2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}acetic acid

• ChemBase编号: 680584
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N1CCOCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1c1cnc(nc1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16(26)12-24-13-22-17(14-4-2-1-3-5-14)18(24)15-10-20-19(21-11-15)23-6-8-27-9-7-23/h1-5,10-11,13H,6-9,12H2,(H,25,26)
• InChIKey: CKSKCFOYFNWSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(morpholin-4-yl)pyrimidin-5-yl]-4-phenylimidazol-1-yl}acetic acid
• 别名: {5-[2-(4-morpholinyl)-5-pyrimidinyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6253774
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25569126
• LogD (pH = 7.4): -1.2770003
• Log P: 0.6887342
• 摩尔折射率: 99.8854 cm^3
• 极化性: 39.905437 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.92
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5