5-fluoro-2-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 714039
• 分子式: C14H21FN8O2
• 平均质量: 352.3673432
• 单一同位素质量: 352.17715017
• SMILES: n1c(N2CC(c3n(nnn3)CCOC)OCC2)ncc(c1N(C)C)F
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H21FN8O2/c1-21(2)12-10(15)8-16-14(17-12)22-4-7-25-11(9-22)13-18-19-20-23(13)5-6-24-3/h8,11H,4-7,9H2,1-3H3
• InChIKey: IAEAVWQANHUQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-N,N-dimethylpyrimidin-4-amine
• 别名: 5-fluoro-2-{2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.6816339
• LogD (pH = 7.4): 0.8035356
• Log P: 0.8053545
• 摩尔折射率: 103.3349 cm^3
• 极化性: 32.518456 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.48
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6