3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 342388
• 分子式: C13H12N6O3
• 平均质量: 300.27278
• 单一同位素质量: 300.09708827
• SMILES: c1(nc(no1)CNc1nc(nc2c1cccc2)CO)C(=O)N
• Canonical SMILES: OCc1nc(NCc2noc(n2)C(=O)N)c2c(n1)cccc2
• InChI: InChI=1S/C13H12N6O3/c14-11(21)13-18-9(19-22-13)5-15-12-7-3-1-2-4-8(7)16-10(6-20)17-12/h1-4,20H,5-6H2,(H2,14,21)(H,15,16,17)
• InChIKey: SABKEAUEJWWWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.141347
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.48296916
• LogD (pH = 7.4): 0.5164168
• Log P: 0.5169125
• 摩尔折射率: 78.9294 cm^3
• 极化性: 29.109179 Å^3
• 极化表面积: 140.05 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: 7
• 质子供体: 3
• Log P: -0.61
• LOG S: -1.95
• 极化表面积: 140.05 Å^2
• 可自由旋转的化学键: 5