N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 838654
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(CNC(=O)CCc2nccnc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(CCc1cnccn1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-15-5-2-3-7-18(15)26-20-16(6-4-10-23-20)13-24-19(25)9-8-17-14-21-11-12-22-17/h2-7,10-12,14H,8-9,13H2,1H3,(H,24,25)
• InChIKey: ZWUDEWXMMABTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.731741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0257645
• LogD (pH = 7.4): 2.0258331
• Log P: 2.025834
• 摩尔折射率: 97.9991 cm^3
• 极化性: 37.895885 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.07
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7