N5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 457688
• 分子式: C13H18N8O
• 平均质量: 302.33502
• 单一同位素质量: 302.16035724
• SMILES: n1c2c(nc(c1N(Cc1c([nH]nc1C)C)C)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(Cc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C13H18N8O/c1-7-9(8(2)17-16-7)6-21(5)13-12(20(3)4)14-10-11(15-13)19-22-18-10/h6H2,1-5H3,(H,16,17)
• InChIKey: SJALRPMVMYFFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N',N'-trimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 15.0431795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2997041
• LogD (pH = 7.4): 1.3024886
• Log P: 1.3025241
• 摩尔折射率: 88.492 cm^3
• 极化性: 29.523577 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.74
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 3