N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide

• ChemBase编号: 649573
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ncc(nc1)O)C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H16N4O2S/c1-7(12-8(2)20-9(3)16-12)17(4)13(19)10-5-15-11(18)6-14-10/h5-7H,1-4H3,(H,15,18)
• InChIKey: DACOPKUTEPZOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-hydroxy-N-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.691217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3117529
• LogD (pH = 7.4): 1.3128392
• Log P: 1.3150635
• 摩尔折射率: 75.8281 cm^3
• 极化性: 28.486834 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.63
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3