5-fluoro-2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-ol

• ChemBase编号: 448409
• 分子式: C12H14FN5O
• 平均质量: 263.2708632
• 单一同位素质量: 263.11823831
• SMILES: c1(nc(c(cn1)F)O)N1C(Cn2cncc2)CCC1
• Canonical SMILES: Fc1cnc(nc1O)N1CCCC1Cn1cncc1
• InChI: InChI=1S/C12H14FN5O/c13-10-6-15-12(16-11(10)19)18-4-1-2-9(18)7-17-5-3-14-8-17/h3,5-6,8-9H,1-2,4,7H2,(H,15,16,19)
• InChIKey: PMKYAQYFADSYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-ol
• IUPAC传统名: 5-fluoro-2-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-ol
• 别名: 5-fluoro-2-[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.313725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1111404
• LogD (pH = 7.4): 1.5747145
• Log P: 1.642651
• 摩尔折射率: 68.7594 cm^3
• 极化性: 24.86745 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.08
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3