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

• ChemBase编号: 855970
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(N3CC(OCc4ncccc4)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-2-15-22-16-17(20-12-21-18(16)25-15)23-9-5-7-14(10-23)24-11-13-6-3-4-8-19-13/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
• InChIKey: LTQDVGBVHKYWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-ethyl-7-[3-(2-pyridinylmethoxy)-1-piperidinyl][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): 2.2884433
• LogD (pH = 7.4): 2.2966747
• Log P: 2.2967806
• 摩尔折射率: 93.3379 cm^3
• 极化性: 35.84284 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.08
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5