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

• ChemBase编号: 62800
• 分子式: C15H20ClN5
• 平均质量: 305.8058
• 单一同位素质量: 305.14072335
• SMILES: c1(nc(Nc2ncccc2)cc(n1)C)C1CNCCC1.Cl
• Canonical SMILES: Cc1cc(nc(n1)C1CCCNC1)Nc1ccccn1.Cl
• InChI: InChI=1S/C15H19N5.ClH/c1-11-9-14(19-13-6-2-3-8-17-13)20-15(18-11)12-5-4-7-16-10-12;/h2-3,6,8-9,12,16H,4-5,7,10H2,1H3,(H,17,18,19,20);1H
• InChIKey: SSTIVJXWKCFLLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606078
• PubChem SID: 162028539
• PubChem CID: 71298812

理论计算性质

• Acid pKa: 13.05254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1850435
• LogD (pH = 7.4): 0.1519061
• Log P: 2.2360275
• 摩尔折射率: 79.1721 cm^3
• 极化性: 30.058737 Å^3
• 极化表面积: 62.73 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