2-{[2-amino-6-(5-fluoroquinolin-8-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 792053
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(c2c3c(c(cc2)F)cccn3)nc(nc(c1)NCCO)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C15H14FN5O/c16-11-4-3-10(14-9(11)2-1-5-19-14)12-8-13(18-6-7-22)21-15(17)20-12/h1-5,8,22H,6-7H2,(H3,17,18,20,21)
• InChIKey: FULNRYHGTTUUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(5-fluoroquinolin-8-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(5-fluoroquinolin-8-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(5-fluoroquinolin-8-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.553492
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.652001
• LogD (pH = 7.4): 1.5640458
• Log P: 1.6101614
• 摩尔折射率: 83.0702 cm^3
• 极化性: 32.33507 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.21
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 4