6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase编号: 5892
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: C(c1c2nc(N)[nH]c(=O)c2cc2[nH]cnc12)Cc1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
• InChIKey: SPVJRTJUEVXOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC传统名: 6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H-imidazo[4,5-g]quinazolin-8-one
• 别名: 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

登记号

• PubChem SID: 160969319; 99444739
• PubChem CID: 5326929

理论计算性质

JChem

• Acid pKa: 11.094608
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.818022
• LogD (pH = 7.4): 2.8328524
• Log P: 2.833104
• 摩尔折射率: 94.4786 cm^3
• 极化性: 35.323498 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -4.27
• 溶解度: 1.73e-02 g/l

详细说明

DrugBank - DB08268

Drug information: experimental