2-methyl-6-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 501523
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H23N5O/c1-13-19(24-17-8-4-3-7-16(17)21-13)12-25-9-5-6-15(11-25)18-10-20(26)23-14(2)22-18/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,22,23,26)
• InChIKey: CTELFHDDYIBAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1075839
• LogD (pH = 7.4): 2.732399
• Log P: 3.0657413
• 摩尔折射率: 99.8792 cm^3
• 极化性: 39.769142 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.36
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3