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

• ChemBase编号: 6125
• 分子式: C14H12N6OS
• 平均质量: 312.34968
• 单一同位素质量: 312.07933003
• SMILES: [nH]1c2c(nc1NCc1cccs1)cc1c(c(=O)[nH]c(N)n1)c2
• Canonical SMILES: Nc1nc2cc3nc([nH]c3cc2c(=O)[nH]1)NCc1cccs1
• InChI: InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
• InChIKey: IQKMJWDYMFWZRF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160969550; 99444985
• PubChem CID: 24741808

理论计算性质

JChem

• Acid pKa: 10.907805
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4901427
• LogD (pH = 7.4): 1.5764961
• Log P: 1.5777024
• 摩尔折射率: 86.2688 cm^3
• 极化性: 31.675718 Å^3
• 极化表面积: 108.19 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: 2.02
• LOG S: -3.4
• 溶解度: 1.24e-01 g/l

详细说明

DrugBank - DB08514

Drug information: experimental