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

• ChemBase编号: 345470
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12nc(c(nc1non2)NCc1nc(ccc1)C)N1CCCC1
• Canonical SMILES: Cc1cccc(n1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C15H17N7O/c1-10-5-4-6-11(17-10)9-16-14-15(22-7-2-3-8-22)19-13-12(18-14)20-23-21-13/h4-6H,2-3,7-9H2,1H3,(H,16,18,20)
• InChIKey: OYFNZNTWSCWOHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.796009
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4207994
• LogD (pH = 7.4): 1.4329528
• Log P: 1.43311
• 摩尔折射率: 90.282 cm^3
• 极化性: 31.130104 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.25
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4