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

• ChemBase编号: 463080
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1cnccc1)non2
• Canonical SMILES: c1ccc(cn1)CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C14H15N7O/c1-2-9(8-15-6-1)5-7-16-11-12(17-10-3-4-10)19-14-13(18-11)20-22-21-14/h1-2,6,8,10H,3-5,7H2,(H,16,18,20)(H,17,19,21)
• InChIKey: MGRBHPOITOYJTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.561634
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6754758
• LogD (pH = 7.4): 0.92857134
• Log P: 0.9334305
• 摩尔折射率: 86.4031 cm^3
• 极化性: 29.302011 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.62
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6