N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 833741
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCc2nccnc2)cccn1
• Canonical SMILES: O=C(CCc1cnccn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-5-3-6-16(2)20(15)27-21-17(7-4-10-24-21)13-25-19(26)9-8-18-14-22-11-12-23-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,26)
• InChIKey: XDNWJBZWXYVMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.8259535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5391862
• LogD (pH = 7.4): 2.5392547
• Log P: 2.5392556
• 摩尔折射率: 103.0403 cm^3
• 极化性: 39.661236 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: 2.19
• LOG S: -4.42
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7