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

• ChemBase编号: 486203
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C20H22FN5O/c1-12-24-18(13-4-6-22-7-5-13)10-19(25-12)23-11-15-8-14-2-3-16(21)9-17(14)26-20(15)27/h2-3,8-10,13,22H,4-7,11H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: RUYXGOZQNFPZSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.98982775
• LogD (pH = 7.4): -0.02353632
• Log P: 2.4749992
• 摩尔折射率: 106.2432 cm^3
• 极化性: 38.293133 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4