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

• ChemBase编号: 428143
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H16FN5O/c1-12-7-18(26-19(24-12)14-3-2-6-22-10-14)23-11-15-8-13-4-5-16(21)9-17(13)25-20(15)27/h2-10H,11H2,1H3,(H,25,27)(H,23,24,26)
• InChIKey: HFUKXFUNICZFSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5504215
• LogD (pH = 7.4): 3.0559452
• Log P: 3.068342
• 摩尔折射率: 114.4414 cm^3
• 极化性: 37.732895 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4