6-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-1-yl)-9H-purine

• ChemBase编号: 380663
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H19N9O/c26-16(15-22-21-11-3-1-2-4-25(11)15)24-7-5-23(6-8-24)14-12-13(18-9-17-12)19-10-20-14/h9-10H,1-8H2,(H,17,18,19,20)
• InChIKey: YGXHAKWXYQRULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-1-yl)-9H-purine
• 别名: 6-[4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperazin-1-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.839064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4575141
• LogD (pH = 7.4): -0.3536412
• Log P: -0.34891894
• 摩尔折射率: 96.8012 cm^3
• 极化性: 34.91403 Å^3
• 极化表面积: 108.72 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: 1
• Log P: -0.45
• LOG S: -2.7
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 2