N-cyclopentyl-6-(3,4-dimethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 531284
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c2c(nc(c1N1CC(N(CC1)C)C)NC1CCCC1)non2
• Canonical SMILES: CN1CCN(CC1C)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H23N7O/c1-10-9-22(8-7-21(10)2)15-14(16-11-5-3-4-6-11)17-12-13(18-15)20-23-19-12/h10-11H,3-9H2,1-2H3,(H,16,17,19)
• InChIKey: XQKDIQWDDZLAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(3,4-dimethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-(3,4-dimethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-(3,4-dimethyl-1-piperazinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.543394
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.095382415
• LogD (pH = 7.4): 1.5542711
• Log P: 1.9260663
• 摩尔折射率: 93.0981 cm^3
• 极化性: 32.511616 Å^3
• 极化表面积: 83.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.99
• 极化表面积: 83.21 Å^2