7-[2-hydroxy-4-(methylsulfanyl)butanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 601678
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: c1(n2c(nc1)CN(C(=O)C(CCSC)O)CC2)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N1CCn2c(C1)ncc2C(=O)N)O
• InChI: InChI=1S/C12H18N4O3S/c1-20-5-2-9(17)12(19)15-3-4-16-8(11(13)18)6-14-10(16)7-15/h6,9,17H,2-5,7H2,1H3,(H2,13,18)
• InChIKey: QZCTUBMMSYNNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-hydroxy-4-(methylsulfanyl)butanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-hydroxy-4-(methylsulfanyl)butanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[2-hydroxy-4-(methylthio)butanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7065648
• LogD (pH = 7.4): -1.6784036
• Log P: -1.6780295
• 摩尔折射率: 76.3221 cm^3
• 极化性: 28.978374 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.57
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 5