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

• ChemBase编号: 514681
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCC(C1)c1cc[nH]n1)C
• InChI: InChI=1S/C15H18N6O/c1-9-13-14(17-10(2)18-15(13)22-20-9)21-7-3-4-11(8-21)12-5-6-16-19-12/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: NZBJWLUIAHEFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(1H-pyrazol-3-yl)piperidine
• 别名: 3,6-dimethyl-4-[3-(1H-pyrazol-3-yl)piperidin-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.072895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.36771
• LogD (pH = 7.4): 2.3684778
• Log P: 2.3684876
• 摩尔折射率: 84.3237 cm^3
• 极化性: 30.87452 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: 0.23
• LOG S: -3.94
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2