3-[(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 649857
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(nc(nc1N1CCC(CC1)Oc1cnccc1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)Oc2cccnc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-19-16(15-17(20-11)23-12(2)21-15)22-8-5-13(6-9-22)24-14-4-3-7-18-10-14/h3-4,7,10,13H,5-6,8-9H2,1-2H3
• InChIKey: NGDBWRXQBOASTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)oxy]pyridine
• 别名: 2,5-dimethyl-7-[4-(pyridin-3-yloxy)piperidin-1-yl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7573526
• LogD (pH = 7.4): 1.8251745
• Log P: 1.826129
• 摩尔折射率: 88.9745 cm^3
• 极化性: 33.9182 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 0.37
• LOG S: -4.38
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3