3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl]propanamide

• ChemBase编号: 279718
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1(c(c(c([nH]c1=O)C)CCC(=O)N)C)CN
• Canonical SMILES: NCc1c(=O)[nH]c(c(c1C)CCC(=O)N)C
• InChI: InChI=1S/C11H17N3O2/c1-6-8(3-4-10(13)15)7(2)14-11(16)9(6)5-12/h3-5,12H2,1-2H3,(H2,13,15)(H,14,16)
• InChIKey: GAOZJTWKYXAQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl]propanamide
• IUPAC传统名: 3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1H-pyridin-3-yl]propanamide
• 别名: 3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl]propanamide

登记号

• MDL号: MFCD08444815
• PubChem SID: 164335628
• PubChem CID: 16228251

理论计算性质

• Acid pKa: 11.801441
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.257969
• LogD (pH = 7.4): -2.6848545
• Log P: -1.5244924
• 摩尔折射率: 62.9073 cm^3
• 极化性: 23.73275 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.931

产品相关信息

• 纯度: 95%