N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 843597
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1(nc(c(c1C)CNc1c2c(nc(n1)C)onc2C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNc1nc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C19H19FN6O/c1-10-16(12(3)26(24-10)15-7-5-14(20)6-8-15)9-21-18-17-11(2)25-27-19(17)23-13(4)22-18/h5-8H,9H2,1-4H3,(H,21,22,23)
• InChIKey: BGTLWQKJBRKRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.248154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0742233
• LogD (pH = 7.4): 3.0751982
• Log P: 3.0752106
• 摩尔折射率: 103.0997 cm^3
• 极化性: 37.755245 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.23
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4