N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine

• ChemBase编号: 789669
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2)C1CCC1
• InChI: InChI=1S/C18H22N8O/c27-18(12-3-1-4-12)25-5-2-6-26-14(9-25)7-13(24-26)8-19-16-15-17(21-10-20-15)23-11-22-16/h7,10-12H,1-6,8-9H2,(H2,19,20,21,22,23)
• InChIKey: FSZVBMHVOAMNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.866759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07445206
• LogD (pH = 7.4): 0.20028831
• Log P: 0.20558833
• 摩尔折射率: 112.6745 cm^3
• 极化性: 37.93078 Å^3
• 极化表面积: 104.62 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: 0.4
• LOG S: -2.21
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4