2-methyl-3-[5-(2-methylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]propanoic acid

• ChemBase编号: 601017
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)C)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1cnc(c1c1cnc(nc1)C)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O2/c1-12(18(23)24)10-22-11-21-16(14-6-4-3-5-7-14)17(22)15-8-19-13(2)20-9-15/h3-9,11-12H,10H2,1-2H3,(H,23,24)
• InChIKey: XSZMQSLOIANBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[5-(2-methylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]propanoic acid
• IUPAC传统名: 2-methyl-3-[5-(2-methylpyrimidin-5-yl)-4-phenylimidazol-1-yl]propanoic acid
• 别名: 2-methyl-3-[5-(2-methyl-5-pyrimidinyl)-4-phenyl-1H-imidazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.04435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97832054
• LogD (pH = 7.4): -0.6121015
• Log P: 1.2381272
• 摩尔折射率: 90.3346 cm^3
• 极化性: 36.90946 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.56
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5