6-amino-2-methyl-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase编号: 6122
• 分子式: C10H9N5O
• 平均质量: 215.21136
• 单一同位素质量: 215.08070993
• SMILES: c1(N)nc2cc3nc(C)[nH]c3cc2c(=O)[nH]1
• Canonical SMILES: Cc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N
• InChI: InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
• InChIKey: PLJNUNPYZVVIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-methyl-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC传统名: 6-amino-2-methyl-1H,7H-imidazo[4,5-g]quinazolin-8-one
• 别名: 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

登记号

• PubChem SID: 160969547; 99444982
• PubChem CID: 24741805

理论计算性质

JChem

• Acid pKa: 11.062078
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20424548
• LogD (pH = 7.4): -0.095040135
• Log P: -0.09361545
• 摩尔折射率: 59.5399 cm^3
• 极化性: 22.204071 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.28
• LOG S: -2.98
• 溶解度: 2.27e-01 g/l

详细说明

DrugBank - DB08511

Drug information: experimental