6-methyl-2-(piperidin-3-yl)-N-(pyrazin-2-yl)pyrimidin-4-amine hydrochloride

• ChemBase编号: 62803
• 分子式: C14H19ClN6
• 平均质量: 306.79386
• 单一同位素质量: 306.13597232
• SMILES: c1(nc(Nc2nccnc2)cc(n1)C)C1CNCCC1.Cl
• Canonical SMILES: Cc1cc(nc(n1)C1CCCNC1)Nc1cnccn1.Cl
• InChI: InChI=1S/C14H18N6.ClH/c1-10-7-12(19-13-9-16-5-6-17-13)20-14(18-10)11-3-2-4-15-8-11;/h5-7,9,11,15H,2-4,8H2,1H3,(H,17,18,19,20);1H
• InChIKey: BTSBWQQAUNLQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(piperidin-3-yl)-N-(pyrazin-2-yl)pyrimidin-4-amine hydrochloride
• IUPAC传统名: 6-methyl-2-(piperidin-3-yl)-N-(pyrazin-2-yl)pyrimidin-4-amine hydrochloride
• 别名: (6-Methyl-2-piperidin-3-yl-pyrimidin-4-yl)-pyrazin-2-yl-amine hydrochloride

登记号

• MDL号: MFCD21606081
• PubChem SID: 162028542
• PubChem CID: 71298815

理论计算性质

• Acid pKa: 11.381881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2873511
• LogD (pH = 7.4): -1.0797211
• Log P: 0.8653886
• 摩尔折射率: 77.0152 cm^3
• 极化性: 29.166882 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3
• 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