4-{1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 860553
• 分子式: C22H18N4O4
• 平均质量: 402.40272
• 单一同位素质量: 402.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C22H18N4O4/c27-20-17(12-23-22(30)25-20)10-11-26-13-24-18(14-4-2-1-3-5-14)19(26)15-6-8-16(9-7-15)21(28)29/h1-9,12-13H,10-11H2,(H,28,29)(H2,23,25,27,30)
• InChIKey: XAZNNEBHZPNPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid
• IUPAC传统名: 4-{3-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-5-phenylimidazol-4-yl}benzoic acid
• 别名: 4-{1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8838224
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0152181
• LogD (pH = 7.4): -0.4884846
• Log P: 1.2012842
• 摩尔折射率: 109.5384 cm^3
• 极化性: 43.770264 Å^3
• 极化表面积: 113.32 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: 5
• 质子供体: 3
• Log P: 2.3
• LOG S: -4.1
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 6