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

• ChemBase编号: 62931
• 分子式: C15H21Cl2N5
• 平均质量: 342.26674
• 单一同位素质量: 341.11740106
• SMILES: n1c(cc(Nc2ncccn2)cc1C)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1cc(cc(n1)C1CCCNC1)Nc1ncccn1.Cl.Cl
• InChI: InChI=1S/C15H19N5.2ClH/c1-11-8-13(20-15-17-6-3-7-18-15)9-14(19-11)12-4-2-5-16-10-12;;/h3,6-9,12,16H,2,4-5,10H2,1H3,(H,17,18,19,20);2*1H
• InChIKey: BHAIJFFKYNEZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(piperidin-3-yl)pyridin-4-yl]pyrimidin-2-amine dihydrochloride
• IUPAC传统名: N-[2-methyl-6-(piperidin-3-yl)pyridin-4-yl]pyrimidin-2-amine dihydrochloride
• 别名: (6-Methyl-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl-4-yl)-pyrimidin-2-yl-amine dihydrochloride

登记号

• MDL号: MFCD21606183
• PubChem SID: 162028670
• PubChem CID: 71298907

理论计算性质

• Acid pKa: 12.729574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9211605
• LogD (pH = 7.4): -0.9147015
• Log P: 1.4730005
• 摩尔折射率: 78.4582 cm^3
• 极化性: 30.059093 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