7-fluoro-3-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 612240
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: n12c(nc(cc1NCc1c(=O)[nH]c3c(c1)ccc(c3)F)C)ccn2
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C17H14FN5O/c1-10-6-16(23-15(21-10)4-5-20-23)19-9-12-7-11-2-3-13(18)8-14(11)22-17(12)24/h2-8,19H,9H2,1H3,(H,22,24)
• InChIKey: ZVSQOEQUUMPCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.095631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7195628
• LogD (pH = 7.4): 1.7196112
• Log P: 1.7196126
• 摩尔折射率: 101.1783 cm^3
• 极化性: 32.23725 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.84
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3