2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 627602
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-21-16(11-19(26)22-12)13-6-8-24(9-7-13)20(27)17-10-18(25)14-4-2-3-5-15(14)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: KEBXYGVYFDYXKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6433327
• LogD (pH = 7.4): 2.593376
• Log P: 2.64403
• 摩尔折射率: 103.9104 cm^3
• 极化性: 37.79539 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2