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

• ChemBase编号: 5343
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1c2c(=O)[nH]c(N)nc2c(CCc2ccc(OC)cc2)c2nc[nH]c12
• Canonical SMILES: COc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
• InChIKey: UKRVQKUVWNDGMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444175; 160968772
• PubChem CID: 5326930

理论计算性质

JChem

• Acid pKa: 11.094619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1478345
• LogD (pH = 7.4): 2.1617696
• Log P: 2.1620111
• 摩尔折射率: 95.9006 cm^3
• 极化性: 36.074253 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.95
• LOG S: -4.06
• 溶解度: 2.89e-02 g/l

详细说明

DrugBank - DB07704

Drug information: experimental