5-fluoro-N,N-dimethyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 527981
• 分子式: C20H24FN7
• 平均质量: 381.4498632
• 单一同位素质量: 381.20772202
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H24FN7/c1-26(2)19-17(21)12-24-20(25-19)28-10-5-6-15(13-28)18-23-9-11-27(18)14-16-7-3-4-8-22-16/h3-4,7-9,11-12,15H,5-6,10,13-14H2,1-2H3
• InChIKey: OLROASKDSPDBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7750875
• LogD (pH = 7.4): 2.8186839
• Log P: 2.9239216
• 摩尔折射率: 107.9233 cm^3
• 极化性: 39.44781 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.46
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5