6-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

• ChemBase编号: 864837
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(NCc2c(Oc3c(OC)cccc3)nccc2)cnc1)C(=O)N
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1cncc(n1)C(=O)N
• InChI: InChI=1S/C18H17N5O3/c1-25-14-6-2-3-7-15(14)26-18-12(5-4-8-21-18)9-22-16-11-20-10-13(23-16)17(19)24/h2-8,10-11H,9H2,1H3,(H2,19,24)(H,22,23)
• InChIKey: OELMPHLVWKRLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• IUPAC传统名: 6-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• 别名: 6-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2854445
• LogD (pH = 7.4): 1.2855012
• Log P: 1.2855014
• 摩尔折射率: 96.4311 cm^3
• 极化性: 35.92852 Å^3
• 极化表面积: 112.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.3
• 极化表面积: 112.25 Å^2
• 可自由旋转的化学键: 7