N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 780053
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12nc(c(nc1non2)NCC1CN(CCC1)CCOC)N1CCCC1
• Canonical SMILES: COCCN1CCCC(C1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H27N7O2/c1-25-10-9-23-6-4-5-13(12-23)11-18-16-17(24-7-2-3-8-24)20-15-14(19-16)21-26-22-15/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: ZXRMAZYUKUVNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.120487
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8532909
• LogD (pH = 7.4): -0.15833506
• Log P: 1.1954553
• 摩尔折射率: 104.9708 cm^3
• 极化性: 36.90281 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -2.9
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6