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

• ChemBase编号: 548402
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C16H20N6O/c1-9-7-10(2)22(19-9)13-5-6-21(8-13)15-14-11(3)20-23-16(14)18-12(4)17-15/h7,13H,5-6,8H2,1-4H3
• InChIKey: QBLQNGPALMNNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3,6-dimethylisoxazolo[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): 1.9487019
• LogD (pH = 7.4): 1.9515458
• Log P: 1.9515823
• 摩尔折射率: 99.7028 cm^3
• 极化性: 32.554962 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 0.34
• LOG S: -3.08
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2