2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 690389
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1c(N2CCN(Cc3nc4c(c(c3)O)cc(cc4)F)CC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H21FN6O/c1-12-8-18(24-19(21)22-12)26-6-4-25(5-7-26)11-14-10-17(27)15-9-13(20)2-3-16(15)23-14/h2-3,8-10H,4-7,11H2,1H3,(H,23,27)(H2,21,22,24)
• InChIKey: ROPGZYMRVWWHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.054478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.03230253
• LogD (pH = 7.4): 1.6567278
• Log P: 2.383323
• 摩尔折射率: 102.9614 cm^3
• 极化性: 39.04581 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.43
• LOG S: -2.95
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3