2-({6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl}sulfanyl)acetic acid

• ChemBase编号: 771523
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(SCC(=O)O)cnc1)NC
• Canonical SMILES: CNc1cc(c2cncc(n2)SCC(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H13N5O2S/c1-15-11-4-9(8-2-3-17-14(8)19-11)10-5-16-6-12(18-10)22-7-13(20)21/h2-6H,7H2,1H3,(H,20,21)(H2,15,17,19)
• InChIKey: RBVFOZWYBCLIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl}sulfanyl)acetic acid
• IUPAC传统名: ({6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl}sulfanyl)acetic acid
• 别名: ({6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5898116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5891211
• LogD (pH = 7.4): -2.024095
• Log P: 0.0057854257
• 摩尔折射率: 85.2025 cm^3
• 极化性: 33.377132 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 1.77
• LOG S: -2.62
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5