N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}pyrazine-2-carboxamide

• ChemBase编号: 116147
• 分子式: C11H11N5OS
• 平均质量: 261.30294
• 单一同位素质量: 261.068431
• SMILES: c1(nc2c(s1)CNCC2)NC(=O)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)Nc1nc2c(s1)CNCC2
• InChI: InChI=1S/C11H11N5OS/c17-10(8-5-13-3-4-14-8)16-11-15-7-1-2-12-6-9(7)18-11/h3-5,12H,1-2,6H2,(H,15,16,17)
• InChIKey: LOHZHKZPFIBZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}pyrazine-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}pyrazine-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazine-2-carboxamide hydrochloride

登记号

• PubChem SID: 162107052
• PubChem CID: 43593237

理论计算性质

• Acid pKa: 8.263781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1273758
• LogD (pH = 7.4): -0.51094663
• Log P: -0.36136252
• 摩尔折射率: 67.3513 cm^3
• 极化性: 25.250586 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.50147

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl