2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 4112
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: c1c(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2cc1N
• Canonical SMILES: Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
• InChIKey: CEWKWXPCQGWWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3H-quinazolin-4-one
• 别名: 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One

登记号

• PubChem SID: 46508733; 160967544
• PubChem CID: 446622

理论计算性质

JChem

• Acid pKa: 11.178027
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.14240915
• LogD (pH = 7.4): 0.47094482
• Log P: 0.48282796
• 摩尔折射率: 80.7379 cm^3
• 极化性: 28.6132 Å^3
• 极化表面积: 122.18 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: 0.26
• LOG S: -3.12
• 溶解度: 2.20e-01 g/l

详细说明

DrugBank - DB04543

Drug information: experimental