4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 763525
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c2c(nc(c1N1CCN(C=O)CCC1)NC1CCCC1)non2
• Canonical SMILES: O=CN1CCCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H21N7O2/c23-10-21-6-3-7-22(9-8-21)15-14(16-11-4-1-2-5-11)17-12-13(18-15)20-24-19-12/h10-11H,1-9H2,(H,16,17,19)
• InChIKey: JIFHPQLXKQNETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 17.551954
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7476465
• LogD (pH = 7.4): 0.74764663
• Log P: 0.74764663
• 摩尔折射率: 93.3254 cm^3
• 极化性: 32.26577 Å^3
• 极化表面积: 100.28 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: 1
• Log P: 2.53
• LOG S: -2.69
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3