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

• ChemBase编号: 324384
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12c(n[nH]c2CCN(c2c3c([nH]cn3)ncn2)C1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H19N7O/c1-2-27-15-6-4-3-5-12(15)16-13-9-26(8-7-14(13)24-25-16)19-17-18(21-10-20-17)22-11-23-19/h3-6,10-11H,2,7-9H2,1H3,(H,24,25)(H,20,21,22,23)
• InChIKey: PJRYDJPATVXGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.836122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2929823
• LogD (pH = 7.4): 2.3933942
• Log P: 2.3980148
• 摩尔折射率: 103.901 cm^3
• 极化性: 39.764412 Å^3
• 极化表面积: 95.61 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: 2
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 95.61 Å^2
• 可自由旋转的化学键: 4