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

• ChemBase编号: 337463
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1c2c(nc(c1N1CCCC1)N(Cc1c([nH]nc1C)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N8O/c1-9-11(10(2)19-18-9)8-22(3)14-15(23-6-4-5-7-23)17-13-12(16-14)20-24-21-13/h4-8H2,1-3H3,(H,18,19)
• InChIKey: YQHKATOKFGLSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.71
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.7055016
• LogD (pH = 7.4): 1.7082859
• Log P: 1.7083216
• 摩尔折射率: 96.033 cm^3
• 极化性: 32.46703 Å^3
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.0431795
• 质子受体: 7