(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide

• ChemBase编号: 3723
• 分子式: C10H11N5OS
• 平均质量: 249.29224
• 单一同位素质量: 249.068431
• SMILES: Cc1sc(c(n1)C)c1nc(ncc1)N/C=N\O
• Canonical SMILES: O/N=C\Nc1nccc(n1)c1sc(nc1C)C
• InChI: InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
• InChIKey: OVKZTPFHUYGZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide
• IUPAC传统名: (Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide
• 别名: N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

登记号

• PubChem SID: 46506878; 160967161
• PubChem CID: 9547884

理论计算性质

JChem

• Acid pKa: 10.4368515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86942387
• LogD (pH = 7.4): 0.86961776
• Log P: 0.87002236
• 摩尔折射率: 65.6514 cm^3
• 极化性: 25.216913 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -3.36
• 溶解度: 1.09e-01 g/l

详细说明

DrugBank - DB04101

Drug information: experimental