4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid

• ChemBase编号: 5460
• 分子式: C26H20N2O4
• 平均质量: 424.448
• 单一同位素质量: 424.14230713
• SMILES: n1(c2c(c(=O)n(Cc3ccc(C(=O)O)cc3)c1=O)cc(cc2)C#CCc1ccccc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C
• InChI: InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
• InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)quinazolin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID

登记号

• PubChem SID: 160968888; 99444298
• PubChem CID: 10224181

理论计算性质

JChem

• Acid pKa: 4.065136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3353288
• LogD (pH = 7.4): 1.6618571
• Log P: 4.782384
• 摩尔折射率: 119.0266 cm^3
• 极化性: 45.074608 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -5.01
• 溶解度: 4.13e-03 g/l

详细说明

DrugBank - DB07827

Drug information: experimental