6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase编号: 5207
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1c2cc3c(=O)[nH]c(N)nc3cc2[nH]c1NCCN1CCOCC1
• Canonical SMILES: Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
• InChIKey: JUHXOBNFTFUPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC传统名: 6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H-imidazo[4,5-g]quinazolin-8-one
• 别名: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

登记号

• PubChem SID: 160968637; 99444035
• PubChem CID: 23643565

理论计算性质

JChem

• Acid pKa: 11.134289
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.6085387
• LogD (pH = 7.4): -0.34858447
• Log P: -0.25950798
• 摩尔折射率: 91.8599 cm^3
• 极化性: 34.12954 Å^3
• 极化表面积: 120.66 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: 0.2
• LOG S: -3.15
• 溶解度: 2.31e-01 g/l

详细说明

DrugBank - DB07564

Drug information: experimental