3-({[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 337285
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2cc3ccc(cc3[nH]c2=O)F)nc(n1)N)C
• InChI: InChI=1S/C17H18FN5O2/c1-9(2)25-15-7-14(22-17(19)23-15)20-8-11-5-10-3-4-12(18)6-13(10)21-16(11)24/h3-7,9H,8H2,1-2H3,(H,21,24)(H3,19,20,22,23)
• InChIKey: QFXFDPUAJVCFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2-amino-6-isopropoxypyrimidin-4-yl)amino]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[(2-amino-6-isopropoxypyrimidin-4-yl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.0953455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1993706
• LogD (pH = 7.4): 2.4204433
• Log P: 2.5502012
• 摩尔折射率: 97.1862 cm^3
• 极化性: 33.995823 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5