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

• ChemBase编号: 704710
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(n[nH]c2CCN(c2c3c([nH]cn3)ncn2)C1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)c1ncnc2c1nc[nH]2)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-2-14(13-6-4-3-5-7-13)17-15-10-27(9-8-16(15)25-26-17)20-18-19(22-11-21-18)23-12-24-20/h3-7,11-12,14H,2,8-10H2,1H3,(H,25,26)(H,21,22,23,24)
• InChIKey: NRIXOMXORUTMRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8361435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0135448
• LogD (pH = 7.4): 3.1144335
• Log P: 3.1190672
• 摩尔折射率: 106.4139 cm^3
• 极化性: 39.489353 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 3.65
• LOG S: -4.94
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4