1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 484451
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12c(N3CC(c4n[nH]cc4)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C14H16N6O/c1-9-18-12-13(15-8-16-14(12)21-9)20-6-2-3-10(7-20)11-4-5-17-19-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,19)
• InChIKey: JTHSRHAPNJMXJC-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}-3-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(1H-pyrazol-3-yl)piperidine
• 别名: 2-methyl-7-[3-(1H-pyrazol-3-yl)piperidin-1-yl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.07289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4496789
• LogD (pH = 7.4): 1.4505361
• Log P: 1.450547
• 摩尔折射率: 78.4439 cm^3
• 极化性: 29.114569 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.38
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2