N,2-dimethyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide

• ChemBase编号: 62776
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(nc(c1)C1(CCNCC1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(C)nc(c1)C1(C)CCNCC1
• InChI: InChI=1S/C13H20N4O/c1-9-16-10(12(18)14-3)8-11(17-9)13(2)4-6-15-7-5-13/h8,15H,4-7H2,1-3H3,(H,14,18)
• InChIKey: KWIPHGLTALYHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide
• 别名: 2-Methyl-6-(4-methyl-piperidin-4-yl)-pyrimidine-4-carboxylic acid methylamide

登记号

• MDL号: MFCD18381790
• PubChem SID: 162028515
• PubChem CID: 66510035

理论计算性质

• Acid pKa: 13.951663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5691504
• LogD (pH = 7.4): -1.6913251
• Log P: 0.76196694
• 摩尔折射率: 70.4739 cm^3
• 极化性: 26.759214 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false