2-({6-[(1-methyl-5-oxopyrrolidin-3-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid

• ChemBase编号: 695673
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: C1(=O)N(CC(C1)Nc1nc(SCC(=O)O)cnc1)C
• Canonical SMILES: OC(=O)CSc1cncc(n1)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C11H14N4O3S/c1-15-5-7(2-10(15)16)13-8-3-12-4-9(14-8)19-6-11(17)18/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H,17,18)
• InChIKey: CNUFWNSYLVSAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(1-methyl-5-oxopyrrolidin-3-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid
• IUPAC传统名: ({6-[(1-methyl-5-oxopyrrolidin-3-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid
• 别名: ({6-[(1-methyl-5-oxo-3-pyrrolidinyl)amino]-2-pyrazinyl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4192388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8326912
• LogD (pH = 7.4): -4.160305
• Log P: -0.7618916
• 摩尔折射率: 71.6569 cm^3
• 极化性: 26.749804 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.07
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5