5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 6148
• 分子式: C19H17F2N7
• 平均质量: 381.3819864
• 单一同位素质量: 381.15135002
• SMILES: c1(c2n(nc1)c(cc(n2)c1c(cccc1F)F)NCc1cnc(nc1)N)CC
• Canonical SMILES: CCc1cnn2c1nc(cc2NCc1cnc(nc1)N)c1c(F)cccc1F
• InChI: InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
• InChIKey: HQPVGVSQPQVZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine
• 别名: N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

登记号

• PubChem SID: 99445009; 160969573
• PubChem CID: 44629554

理论计算性质

JChem

• Acid pKa: 16.58035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.139884
• LogD (pH = 7.4): 3.1423032
• Log P: 3.1423342
• 摩尔折射率: 113.9832 cm^3
• 极化性: 38.213844 Å^3
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.11
• LOG S: -4.24
• 溶解度: 2.18e-02 g/l

详细说明

DrugBank - DB08538

Drug information: experimental