N-methyl-N-[2-(oxan-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 851301
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c2c(nc(c1N1CCCC1)N(CCC1CCOCC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCC1)CCC1CCOCC1
• InChI: InChI=1S/C16H24N6O2/c1-21(9-4-12-5-10-23-11-6-12)15-16(22-7-2-3-8-22)18-14-13(17-15)19-24-20-14/h12H,2-11H2,1H3
• InChIKey: RWOCAFCGBFRQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-methyl-6-(1-pyrrolidinyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1371348
• LogD (pH = 7.4): 2.1371348
• Log P: 2.1371348
• 摩尔折射率: 95.9633 cm^3
• 极化性: 33.54246 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.94
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5