N-(3-methylpyridin-2-yl)-4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride

• ChemBase编号: 62981
• 分子式: C15H21Cl2N5
• 平均质量: 342.26674
• 单一同位素质量: 341.11740106
• SMILES: N(c1nc(C2CNCCC2)ccn1)c1ncccc1C.Cl.Cl
• Canonical SMILES: Cc1cccnc1Nc1nccc(n1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C15H19N5.2ClH/c1-11-4-2-8-17-14(11)20-15-18-9-6-13(19-15)12-5-3-7-16-10-12;;/h2,4,6,8-9,12,16H,3,5,7,10H2,1H3,(H,17,18,19,20);2*1H
• InChIKey: JNUYTQIAKZSBQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606223
• PubChem SID: 162028720
• PubChem CID: 71298943

理论计算性质

• Acid pKa: 10.556336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9211477
• LogD (pH = 7.4): 0.19324535
• Log P: 2.1567404
• 摩尔折射率: 79.2214 cm^3
• 极化性: 30.061985 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