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

• ChemBase编号: 846550
• 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)C1CNCCC1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C20H22FN5O/c1-12-24-18(14-3-2-6-22-10-14)9-19(25-12)23-11-15-7-13-4-5-16(21)8-17(13)26-20(15)27/h4-5,7-9,14,22H,2-3,6,10-11H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: AXTLBHXWBZXWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8321709
• LogD (pH = 7.4): 0.3508163
• Log P: 2.6209388
• 摩尔折射率: 106.0892 cm^3
• 极化性: 38.29277 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: 2.7
• LOG S: -4.18
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4