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

• ChemBase编号: 353707
• 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)oc(n2)C)N1C(Cn2nccc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC2Cn2cccn2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C15H18N6O/c1-10-17-14(13-15(18-10)22-11(2)19-13)21-8-3-5-12(21)9-20-7-4-6-16-20/h4,6-7,12H,3,5,8-9H2,1-2H3
• InChIKey: DZVHPFBGLHDFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)methyl]pyrazole
• 别名: 2,5-dimethyl-7-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0010588
• LogD (pH = 7.4): 2.0011935
• Log P: 2.0011952
• 摩尔折射率: 93.3508 cm^3
• 极化性: 30.87249 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.48
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3