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

• ChemBase编号: 528041
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-21-17(11-19(26)22-12)13-6-8-24(9-7-13)20(27)15-10-18(25)23-16-5-3-2-4-14(15)16/h2-5,10-11,13H,6-9H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: DNACAFBIMOZIMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.983084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3285494
• LogD (pH = 7.4): 2.3285506
• Log P: 2.3285618
• 摩尔折射率: 102.8648 cm^3
• 极化性: 37.86816 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: -0.15
• LOG S: -3.04
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2