1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 338816
• 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)ncnc2oc(n1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-3-4-13(18-9-11)17(23)5-7-22(8-6-17)15-14-16(20-10-19-15)24-12(2)21-14/h3-4,9-10,23H,5-8H2,1-2H3
• InChIKey: MZCHDSFQSXXVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1184868
• LogD (pH = 7.4): 1.2355479
• Log P: 1.237284
• 摩尔折射率: 89.2616 cm^3
• 极化性: 33.859055 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: -0.03
• LOG S: -3.5
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 2