1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 749306
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(N3CCC(c4ncc(cc4)C)(CC3)O)ncnc1onc2C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H19N5O2/c1-11-3-4-13(18-9-11)17(23)5-7-22(8-6-17)15-14-12(2)21-24-16(14)20-10-19-15/h3-4,9-10,23H,5-8H2,1-2H3
• InChIKey: BXFHZERGPMCZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1600791
• LogD (pH = 7.4): 1.2806126
• Log P: 1.2823931
• 摩尔折射率: 90.517 cm^3
• 极化性: 33.86092 Å^3
• 极化表面积: 88.17 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: 0.24
• LOG S: -3.09
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 2