2-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(methylsulfanyl)butanamide

• ChemBase编号: 662301
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: n12c(ncc1CNC(=O)C(CCSC)O)cncc2
• Canonical SMILES: CSCCC(C(=O)NCc1cnc2n1ccnc2)O
• InChI: InChI=1S/C12H16N4O2S/c1-19-5-2-10(17)12(18)15-7-9-6-14-11-8-13-3-4-16(9)11/h3-4,6,8,10,17H,2,5,7H2,1H3,(H,15,18)
• InChIKey: YISXZWKUOPACLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.800706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1924005
• LogD (pH = 7.4): -1.190587
• Log P: -1.1905622
• 摩尔折射率: 74.859 cm^3
• 极化性: 28.373152 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.99
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6