N5-[(4-fluorophenyl)methyl]-N6-(3-methoxypropyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 523652
• 分子式: C16H19FN6O2
• 平均质量: 346.3594632
• 单一同位素质量: 346.1553521
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1ccc(F)cc1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN6O2/c1-23(10-11-4-6-12(17)7-5-11)16-15(18-8-3-9-24-2)19-13-14(20-16)22-25-21-13/h4-7H,3,8-10H2,1-2H3,(H,18,19,21)
• InChIKey: DJOGZVBRIJESFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(4-fluorophenyl)methyl]-N6-(3-methoxypropyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(4-fluorophenyl)methyl]-N6-(3-methoxypropyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-(4-fluorobenzyl)-N'-(3-methoxypropyl)-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 18.238922
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.187829
• LogD (pH = 7.4): 2.187829
• Log P: 2.187829
• 摩尔折射率: 96.9539 cm^3
• 极化性: 33.25103 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.75
• LOG S: -3.75
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7