N5-cyclopropyl-N6-(2-methylprop-2-en-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 848187
• 分子式: C11H14N6O
• 平均质量: 246.26846
• 单一同位素质量: 246.1229091
• SMILES: c12c(nc(c(n1)NC1CC1)NCC(=C)C)non2
• Canonical SMILES: CC(=C)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C11H14N6O/c1-6(2)5-12-8-9(13-7-3-4-7)15-11-10(14-8)16-18-17-11/h7H,1,3-5H2,2H3,(H,12,14,16)(H,13,15,17)
• InChIKey: ASKUWGRWNQTSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-(2-methylprop-2-en-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-(2-methylprop-2-en-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-(2-methyl-2-propen-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.984224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1125715
• LogD (pH = 7.4): 1.1125796
• Log P: 1.1125797
• 摩尔折射率: 72.6371 cm^3
• 极化性: 24.128252 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -3.09
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5