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

• ChemBase编号: 546477
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CCC(c2cc(ncn2)O)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-13(2)24-18-9-15(3-4-16(18)23-12)20(27)25-7-5-14(6-8-25)17-10-19(26)22-11-21-17/h3-4,9-11,14H,5-8H2,1-2H3,(H,21,22,26)
• InChIKey: COISRLLGQHESOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6281867
• LogD (pH = 7.4): 1.628244
• Log P: 1.6282654
• 摩尔折射率: 100.8516 cm^3
• 极化性: 39.302742 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: -0.31
• LOG S: -2.9
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 2