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

• ChemBase编号: 588019
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12c(nc(c(n1)NC1CC(OCC1)(C)C)NC1CC1)non2
• Canonical SMILES: CC1(C)OCCC(C1)Nc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C14H20N6O2/c1-14(2)7-9(5-6-21-14)16-11-10(15-8-3-4-8)17-12-13(18-11)20-22-19-12/h8-9H,3-7H2,1-2H3,(H,15,17,19)(H,16,18,20)
• InChIKey: LKJOHQTWDWLRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.183474
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7962899
• LogD (pH = 7.4): 0.7963062
• Log P: 0.7963064
• 摩尔折射率: 86.7249 cm^3
• 极化性: 29.886774 Å^3
• 极化表面积: 97.99 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: 2
• Log P: 3.59
• LOG S: -3.74
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4