N6-cyclopentyl-N5-ethyl-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 569727
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CC)C
• Canonical SMILES: CCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C12H18N6O/c1-3-18(2)12-11(13-8-6-4-5-7-8)14-9-10(15-12)17-19-16-9/h8H,3-7H2,1-2H3,(H,13,14,16)
• InChIKey: AEIPMSYYQLGMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-N5-ethyl-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopentyl-N5-ethyl-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-N-ethyl-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.581326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0191796
• LogD (pH = 7.4): 2.0191796
• Log P: 2.0191796
• 摩尔折射率: 77.3778 cm^3
• 极化性: 26.204952 Å^3
• 极化表面积: 79.97 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: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -3.12
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3