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

• ChemBase编号: 838406
• 分子式: C17H25FN6O
• 平均质量: 348.4184032
• 单一同位素质量: 348.20738767
• SMILES: n1c(N2CC(c3n(ccn3)CCOC)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H25FN6O/c1-22(2)16-14(18)11-20-17(21-16)24-7-4-5-13(12-24)15-19-6-8-23(15)9-10-25-3/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3
• InChIKey: ASBBXPBYWFOLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2301698
• LogD (pH = 7.4): 2.1783783
• Log P: 2.2886736
• 摩尔折射率: 97.0333 cm^3
• 极化性: 35.16661 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.28
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6