2-[(6-{[(2-methylphenyl)methyl]amino}pyrazin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 615028
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: n1c(NCc2c(C)cccc2)cncc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cncc(n1)NCc1ccccc1C
• InChI: InChI=1S/C14H15N3O2S/c1-10-4-2-3-5-11(10)6-16-12-7-15-8-13(17-12)20-9-14(18)19/h2-5,7-8H,6,9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: FIBLTRAKFSDWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(2-methylphenyl)methyl]amino}pyrazin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(6-{[(2-methylphenyl)methyl]amino}pyrazin-2-yl)sulfanyl]acetic acid
• 别名: ({6-[(2-methylbenzyl)amino]-2-pyrazinyl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2675755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.016301578
• LogD (pH = 7.4): -1.2009313
• Log P: 2.232355
• 摩尔折射率: 81.2099 cm^3
• 极化性: 30.144354 Å^3
• 极化表面积: 75.11 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: 2.78
• LOG S: -3.29
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6