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

• ChemBase编号: 329636
• 分子式: C13H18N8O
• 平均质量: 302.33502
• 单一同位素质量: 302.16035724
• SMILES: n1c2c(nc(c1N(C)C)N(CCc1cn(nc1)C)C)non2
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C13H18N8O/c1-19(2)12-13(16-11-10(15-12)17-22-18-11)20(3)6-5-9-7-14-21(4)8-9/h7-8H,5-6H2,1-4H3
• InChIKey: XWORTLGFCZMEPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.383811
• LogD (pH = 7.4): 1.3839284
• Log P: 1.38393
• 摩尔折射率: 98.7218 cm^3
• 极化性: 29.527025 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.32
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4