2-(pyridin-4-yl)-6-(pyrrolidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase编号: 62243
• 分子式: C13H16Cl2N4O
• 平均质量: 315.19834
• 单一同位素质量: 314.07011651
• SMILES: c1(nc(cc(n1)C1CNCC1)O)c1ccncc1.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)c1ccncc1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C13H14N4O.2ClH/c18-12-7-11(10-3-6-15-8-10)16-13(17-12)9-1-4-14-5-2-9;;/h1-2,4-5,7,10,15H,3,6,8H2,(H,16,17,18);2*1H
• InChIKey: FGXHRQLMBSGGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-6-(pyrrolidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC传统名: 2-(pyridin-4-yl)-6-(pyrrolidin-3-yl)pyrimidin-4-ol dihydrochloride
• 别名: 2-Pyridin-4-yl-6-pyrrolidin-3-yl-pyrimidin-4-ol dihydrochloride

登记号

• MDL号: MFCD21605866
• PubChem SID: 162027982
• PubChem CID: 71298610

理论计算性质

• Acid pKa: 13.449772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9059601
• LogD (pH = 7.4): -1.4251804
• Log P: 1.4538776
• 摩尔折射率: 78.539 cm^3
• 极化性: 26.6085 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 2
• 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