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

• ChemBase编号: 694018
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(NCc2cc3ccc(cc3[nH]c2=O)F)cc(n1)C
• InChI: InChI=1S/C18H19FN4O/c1-3-4-16-21-11(2)7-17(23-16)20-10-13-8-12-5-6-14(19)9-15(12)22-18(13)24/h5-9H,3-4,10H2,1-2H3,(H,22,24)(H,20,21,23)
• InChIKey: VSYRTNVSUQLUMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1555405
• LogD (pH = 7.4): 3.4134176
• Log P: 3.5279787
• 摩尔折射率: 95.0395 cm^3
• 极化性: 33.81311 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.11
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5