2-methyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide

• ChemBase编号: 62761
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c1(nc(nc(c1)C1(CCNCC1)C)C)C(=O)N
• Canonical SMILES: Cc1nc(cc(n1)C1(C)CCNCC1)C(=O)N
• InChI: InChI=1S/C12H18N4O/c1-8-15-9(11(13)17)7-10(16-8)12(2)3-5-14-6-4-12/h7,14H,3-6H2,1-2H3,(H2,13,17)
• InChIKey: JMIWPDSANMKIKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18381789
• PubChem SID: 162028500
• PubChem CID: 66510034

理论计算性质

• Acid pKa: 13.589522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8047519
• LogD (pH = 7.4): -1.927063
• Log P: 0.52638006
• 摩尔折射率: 65.5772 cm^3
• 极化性: 24.921896 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