5-[5-(2-methylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid

• ChemBase编号: 632150
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(c(n(c1)CCCCC(=O)O)c1cnc(nc1)C)c1ccccc1
• Canonical SMILES: OC(=O)CCCCn1cnc(c1c1cnc(nc1)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-20-11-16(12-21-14)19-18(15-7-3-2-4-8-15)22-13-23(19)10-6-5-9-17(24)25/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,24,25)
• InChIKey: IDWYTLKQNQZYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2-methylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid
• IUPAC传统名: 5-[5-(2-methylpyrimidin-5-yl)-4-phenylimidazol-1-yl]pentanoic acid
• 别名: 5-[5-(2-methyl-5-pyrimidinyl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid

理论计算性质

JChem

• Acid pKa: 4.1922793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2524616
• LogD (pH = 7.4): -0.3629844
• Log P: 1.5009546
• 摩尔折射率: 95.1161 cm^3
• 极化性: 38.672832 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.8
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7