5-fluoro-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 463444
• 分子式: C13H17FN6O
• 平均质量: 292.3120832
• 单一同位素质量: 292.14478741
• SMILES: n1c(N2CCN(Cc3n(ccn3)C)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C13H17FN6O/c1-18-3-2-15-11(18)9-19-4-6-20(7-5-19)13-16-8-10(14)12(21)17-13/h2-3,8H,4-7,9H2,1H3,(H,16,17,21)
• InChIKey: RSBWSTHONOKQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 5-fluoro-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 5-fluoro-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.316038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32203776
• LogD (pH = 7.4): 0.99461997
• Log P: 1.0201247
• 摩尔折射率: 77.4489 cm^3
• 极化性: 28.217518 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.68
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3