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

• ChemBase编号: 616701
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12nc(c(nc1non2)NCc1nn(c(c1)C)C)N1CCCC1
• Canonical SMILES: Cn1nc(cc1C)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C14H18N8O/c1-9-7-10(18-21(9)2)8-15-13-14(22-5-3-4-6-22)17-12-11(16-13)19-23-20-12/h7H,3-6,8H2,1-2H3,(H,15,16,19)
• InChIKey: QIHOVHUDZWYMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.715914
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1467116
• LogD (pH = 7.4): 1.1468321
• Log P: 1.1468337
• 摩尔折射率: 101.9005 cm^3
• 极化性: 30.640305 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.47
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4