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

• ChemBase编号: 601623
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(C=O)CCC1)non2
• Canonical SMILES: O=CN1CCCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C14H19N7O2/c22-10-19-4-3-7-21(9-8-19)14-13(20-5-1-2-6-20)15-11-12(16-14)18-23-17-11/h10H,1-9H2
• InChIKey: PMLZFSQZOOPLFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.43400785
• LogD (pH = 7.4): 0.43400794
• Log P: 0.43400794
• 摩尔折射率: 88.688 cm^3
• 极化性: 30.441383 Å^3
• 极化表面积: 91.49 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: 0
• Log P: 1.75
• LOG S: -1.0
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 2