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

• ChemBase编号: 727503
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: c12c(ccn1C)c(c1nc(SCC(=O)O)cnc1)ccn2
• Canonical SMILES: OC(=O)CSc1cncc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H12N4O2S/c1-18-5-3-10-9(2-4-16-14(10)18)11-6-15-7-12(17-11)21-8-13(19)20/h2-7H,8H2,1H3,(H,19,20)
• InChIKey: VTHQJEJIWKBTTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.789052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36955884
• LogD (pH = 7.4): -1.8737236
• Log P: 1.05332
• 摩尔折射率: 79.5919 cm^3
• 极化性: 32.159683 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.25
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4