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

• ChemBase编号: 698958
• 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)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-21-16(10-19(26)22-12)13-5-4-8-24(11-13)20(27)17-9-18(25)14-6-2-3-7-15(14)23-17/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: KIQMYFHWVWYSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.288349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7892697
• LogD (pH = 7.4): 2.7390907
• Log P: 2.78997
• 摩尔折射率: 103.7564 cm^3
• 极化性: 37.79527 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: 1.1
• LOG S: -2.8
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2