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

• ChemBase编号: 601732
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H19N7O2/c25-12-23-7-4-8-24(10-9-23)17-16(18-11-13-5-2-1-3-6-13)19-14-15(20-17)22-26-21-14/h1-3,5-6,12H,4,7-11H2,(H,18,19,21)
• InChIKey: NRVLSNHGXTVUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.725838
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1174178
• LogD (pH = 7.4): 1.1174178
• Log P: 1.1174178
• 摩尔折射率: 101.5248 cm^3
• 极化性: 35.169914 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.16
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4