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

• ChemBase编号: 329385
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCC=C)non2
• Canonical SMILES: C=CCNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C12H16N6O/c1-2-7-13-9-10(14-8-5-3-4-6-8)16-12-11(15-9)17-19-18-12/h2,8H,1,3-7H2,(H,13,15,17)(H,14,16,18)
• InChIKey: GCLJURDHSUILKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.107279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7583475
• LogD (pH = 7.4): 1.7583556
• Log P: 1.7583557
• 摩尔折射率: 77.5571 cm^3
• 极化性: 25.956694 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: 4.81
• LOG S: -3.37
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5