4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 776759
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-21-17(10-19(26)22-12)13-5-4-8-24(11-13)20(27)15-9-18(25)23-16-7-3-2-6-14(15)16/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: QSOBCCDGXCBCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.979402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4744895
• LogD (pH = 7.4): 2.4744902
• Log P: 2.4745014
• 摩尔折射率: 102.7108 cm^3
• 极化性: 37.86804 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: -0.13
• LOG S: -3.06
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2