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

• ChemBase编号: 765590
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(coc1C)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H20N4O2/c1-10-16-14(6-15(20)17-10)12-4-3-5-19(7-12)8-13-9-21-11(2)18-13/h6,9,12H,3-5,7-8H2,1-2H3,(H,16,17,20)
• InChIKey: NARFLEDQIMFXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.67215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3109435
• LogD (pH = 7.4): 1.635799
• Log P: 1.7655957
• 摩尔折射率: 79.0454 cm^3
• 极化性: 30.036877 Å^3
• 极化表面积: 75.28 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: -0.85
• LOG S: 0.43
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3