6-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-9H-purine

• ChemBase编号: 434649
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H19N9O/c26-16(12-11-10(1-2-17-12)18-7-19-11)25-5-3-24(4-6-25)15-13-14(21-8-20-13)22-9-23-15/h7-9,12,17H,1-6H2,(H,18,19)(H,20,21,22,23)
• InChIKey: SUOSPYRABBJMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-9H-purine
• 别名: 6-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.961904
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4579065
• LogD (pH = 7.4): -1.2848835
• Log P: -1.0765805
• 摩尔折射率: 95.0213 cm^3
• 极化性: 35.724667 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.91
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 2