2,5-dimethyl-3-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine

• ChemBase编号: 737437
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(c3nc(cnc3C)C)CC1)non2
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1nc2nonc2nc1N1CCCC1)C
• InChI: InChI=1S/C18H23N9O/c1-12-11-19-13(2)16(20-12)26-7-9-27(10-8-26)18-17(25-5-3-4-6-25)21-14-15(22-18)24-28-23-14/h11H,3-10H2,1-2H3
• InChIKey: OFIDQIYBDBEREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine
• 别名: 5-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.5082612
• LogD (pH = 7.4): 1.5088187
• Log P: 1.5088258
• 摩尔折射率: 109.7231 cm^3
• 极化性: 37.970936 Å^3
• 极化表面积: 100.2 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: 7
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.61
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3