6-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-9H-purine

• ChemBase编号: 561523
• 分子式: C18H15F3N8
• 平均质量: 400.3605096
• 单一同位素质量: 400.13717718
• SMILES: c12c(n[nH]c2CCN(c2c3c([nH]cn3)ncn2)C1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)c1ncnc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C18H15F3N8/c1-9-10(2-3-13(26-9)18(19,20)21)14-11-6-29(5-4-12(11)27-28-14)17-15-16(23-7-22-15)24-8-25-17/h2-3,7-8H,4-6H2,1H3,(H,27,28)(H,22,23,24,25)
• InChIKey: FDVDAUHLFRRUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-9H-purine
• IUPAC传统名: 6-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-9H-purine
• 别名: 6-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.836124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2711866
• LogD (pH = 7.4): 2.3716526
• Log P: 2.3762746
• 摩尔折射率: 100.7255 cm^3
• 极化性: 37.328915 Å^3
• 极化表面积: 99.27 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: 2
• Log P: 2.66
• LOG S: -4.39
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 2