2-({6-[(cyclopent-3-en-1-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid

• ChemBase编号: 656379
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: n1c(NC2CC=CC2)cncc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cncc(n1)NC1CC=CC1
• InChI: InChI=1S/C11H13N3O2S/c15-11(16)7-17-10-6-12-5-9(14-10)13-8-3-1-2-4-8/h1-2,5-6,8H,3-4,7H2,(H,13,14)(H,15,16)
• InChIKey: FWZVIZKROWHXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(cyclopent-3-en-1-yl)amino]pyrazin-2-yl}sulfanyl)acetic acid
• IUPAC传统名: {[6-(cyclopent-3-en-1-ylamino)pyrazin-2-yl]sulfanyl}acetic acid
• 别名: {[6-(3-cyclopenten-1-ylamino)-2-pyrazinyl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.44754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0564525
• LogD (pH = 7.4): -2.4036243
• Log P: 0.9872409
• 摩尔折射率: 69.0859 cm^3
• 极化性: 25.211746 Å^3
• 极化表面积: 75.11 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: 1.87
• LOG S: -2.24
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5