2-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-8-fluoroquinolin-4-ol

• ChemBase编号: 573275
• 分子式: C16H15FN4OS
• 平均质量: 330.3799032
• 单一同位素质量: 330.09506034
• SMILES: c12c(nc(s1)N)CCN(C2)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H15FN4OS/c17-11-3-1-2-10-13(22)6-9(19-15(10)11)7-21-5-4-12-14(8-21)23-16(18)20-12/h1-3,6H,4-5,7-8H2,(H2,18,20)(H,19,22)
• InChIKey: VVLBOQMKYLSDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-8-fluoroquinolin-4-ol
• 别名: 2-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8704938
• LogD (pH = 7.4): 2.4174035
• Log P: 2.4336472
• 摩尔折射率: 86.7077 cm^3
• 极化性: 33.79575 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.31
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2