4-methyl-2-(piperidin-4-yl)pyrimidine-5-carboxamide dihydrochloride

• ChemBase编号: 62267
• 分子式: C11H18Cl2N4O
• 平均质量: 293.19282
• 单一同位素质量: 292.08576658
• SMILES: c1(c(nc(nc1)C1CCNCC1)C)C(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)c1cnc(nc1C)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N4O.2ClH/c1-7-9(10(12)16)6-14-11(15-7)8-2-4-13-5-3-8;;/h6,8,13H,2-5H2,1H3,(H2,12,16);2*1H
• InChIKey: NFLJIGPJXHGVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(piperidin-4-yl)pyrimidine-5-carboxamide dihydrochloride
• IUPAC传统名: 4-methyl-2-(piperidin-4-yl)pyrimidine-5-carboxamide dihydrochloride
• 别名: 4-Methyl-2-piperidin-4-yl-pyrimidine-5-carboxylic acid amide dihydrochloride

登记号

• MDL号: MFCD21605880
• PubChem SID: 162028006
• PubChem CID: 71298627

理论计算性质

• Acid pKa: 13.08914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7779016
• LogD (pH = 7.4): -2.8651423
• Log P: -0.4506472
• 摩尔折射率: 61.4482 cm^3
• 极化性: 23.083147 Å^3
• 极化表面积: 80.9 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