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

• ChemBase编号: 456788
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(N3CC(n4nc(cc4C)C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H20N6O/c1-4-13-19-14-15(17-9-18-16(14)23-13)21-6-5-12(8-21)22-11(3)7-10(2)20-22/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: IMLFKOIBFTXXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-ethyl[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): 1.7956651
• LogD (pH = 7.4): 1.7985959
• Log P: 1.7986333
• 摩尔折射率: 98.4499 cm^3
• 极化性: 32.629868 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: 1.04
• LOG S: -2.37
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3