3-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 596774
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-18(12-20(26)23-14)15-7-9-25(10-8-15)13-17-11-16-5-3-4-6-19(16)24(2)21(17)27/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,22,23,26)
• InChIKey: VVUNBRJOVGDDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.69526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13091627
• LogD (pH = 7.4): 1.6528808
• Log P: 2.740601
• 摩尔折射率: 106.2245 cm^3
• 极化性: 39.93579 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3