5-(3-fluorophenyl)-N,N-dimethyl-4-(morpholin-2-yl)pyrimidin-2-amine hydrochloride

• ChemBase编号: 62177
• 分子式: C16H20ClFN4O
• 平均质量: 338.8076032
• 单一同位素质量: 338.13096718
• SMILES: n1c(ncc(c1C1OCCNC1)c1cc(F)ccc1)N(C)C.Cl
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CNCCO1)N(C)C.Cl
• InChI: InChI=1S/C16H19FN4O.ClH/c1-21(2)16-19-9-13(11-4-3-5-12(17)8-11)15(20-16)14-10-18-6-7-22-14;/h3-5,8-9,14,18H,6-7,10H2,1-2H3;1H
• InChIKey: LLCBAQKFBUEASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-N,N-dimethyl-4-(morpholin-2-yl)pyrimidin-2-amine hydrochloride
• IUPAC传统名: 5-(3-fluorophenyl)-N,N-dimethyl-4-(morpholin-2-yl)pyrimidin-2-amine hydrochloride
• 别名: [5-(3-Fluoro-phenyl)-4-morpholin-2-yl-pyrimidin-2-yl]-dimethyl-amine hydrochloride

登记号

• MDL号: MFCD21605818
• PubChem SID: 162027916
• PubChem CID: 71298567

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13406295
• LogD (pH = 7.4): 1.5964501
• Log P: 2.2597692
• 摩尔折射率: 83.9951 cm^3
• 极化性: 32.808582 Å^3
• 极化表面积: 50.28 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