6-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-9H-purine

• ChemBase编号: 787506
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c12c(N3CCN(Cc4nn5c(c4)CNCCC5)CC3)ncnc1[nH]cn2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N9/c1-2-18-9-14-8-13(23-26(14)3-1)10-24-4-6-25(7-5-24)17-15-16(20-11-19-15)21-12-22-17/h8,11-12,18H,1-7,9-10H2,(H,19,20,21,22)
• InChIKey: HLIFQVXUGQVSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-9H-purine
• 别名: 2-{[4-(9H-purin-6-yl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 9.889658
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7437212
• LogD (pH = 7.4): -1.4492527
• Log P: -0.3788874
• 摩尔折射率: 111.3933 cm^3
• 极化性: 37.830994 Å^3
• 极化表面积: 90.79 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.98
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3