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

• ChemBase编号: 727153
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c2c(nc(c1N(C1CCOCC1)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)C1CCOCC1
• InChI: InChI=1S/C15H22N6O2/c1-21(11-6-8-22-9-7-11)15-14(16-10-4-2-3-5-10)17-12-13(18-15)20-23-19-12/h10-11H,2-9H2,1H3,(H,16,17,19)
• InChIKey: RIESHYFUAONCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.558716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6235578
• LogD (pH = 7.4): 1.6235578
• Log P: 1.6235578
• 摩尔折射率: 91.1047 cm^3
• 极化性: 31.7137 Å^3
• 极化表面积: 89.2 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: 1
• Log P: 3.73
• LOG S: -3.34
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4