6-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 450630
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H23N5O2/c1-12-13(2)23-19-10-16(4-5-17(19)22-12)21(28)26-8-6-15(7-9-26)18-11-20(27)25-14(3)24-18/h4-5,10-11,15H,6-9H2,1-3H3,(H,24,25,27)
• InChIKey: XHHASYIFWFXWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2781968
• LogD (pH = 7.4): 2.2782729
• Log P: 2.2782845
• 摩尔折射率: 105.476 cm^3
• 极化性: 41.067455 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.24
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 2