N-methyl-3-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]propanamide dihydrochloride

• ChemBase编号: 62769
• 分子式: C14H24Cl2N4O
• 平均质量: 335.27256
• 单一同位素质量: 334.13271677
• SMILES: n1c(cc(nc1C)CCC(=O)NC)C1CCNCC1.Cl.Cl
• Canonical SMILES: CNC(=O)CCc1cc(nc(n1)C)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H22N4O.2ClH/c1-10-17-12(3-4-14(19)15-2)9-13(18-10)11-5-7-16-8-6-11;;/h9,11,16H,3-8H2,1-2H3,(H,15,19);2*1H
• InChIKey: ANBOBTSGNKAYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]propanamide dihydrochloride
• IUPAC传统名: N-methyl-3-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]propanamide dihydrochloride
• 别名: N-Methyl-3-(2-methyl-6-piperidin-4-yl-pyrimidin-4-yl)-propionamide dihydrochloride

登记号

• MDL号: MFCD21606064
• PubChem SID: 162028508
• PubChem CID: 71298801

理论计算性质

• Acid pKa: 15.594123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1235185
• LogD (pH = 7.4): -2.2776217
• Log P: 0.21131834
• 摩尔折射率: 74.5735 cm^3
• 极化性: 28.804323 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 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