N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrazin-2-amine

• ChemBase编号: 724410
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(c(CNc2nccnc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1cnccn1
• InChI: InChI=1S/C17H16N4O2/c1-22-14-6-2-3-7-15(14)23-17-13(5-4-8-20-17)11-21-16-12-18-9-10-19-16/h2-10,12H,11H2,1H3,(H,19,21)
• InChIKey: NCRDNIXMZCKMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrazin-2-amine
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrazin-2-amine
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 17.216286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0488167
• LogD (pH = 7.4): 2.0490084
• Log P: 2.0490108
• 摩尔折射率: 87.7247 cm^3
• 极化性: 33.058548 Å^3
• 极化表面积: 69.16 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.89
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5