N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 709642
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: n12c(nc(cc1NCc1c(onc1C)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2c(C)noc2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H16FN5O/c1-11-15(12(2)25-23-11)10-20-18-9-16(13-3-5-14(19)6-4-13)22-17-7-8-21-24(17)18/h3-9,20H,10H2,1-2H3
• InChIKey: VJXGCVXHKRTTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8106875
• LogD (pH = 7.4): 2.8107684
• Log P: 2.8107693
• 摩尔折射率: 103.9971 cm^3
• 极化性: 35.06952 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.0
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4