6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 839832
• 分子式: C19H24FN7O2
• 平均质量: 401.4379632
• 单一同位素质量: 401.19755126
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN7O2/c1-28-11-3-6-21-18-19(23-17-16(22-18)24-29-25-17)27-9-7-26(8-10-27)13-14-4-2-5-15(20)12-14/h2,4-5,12H,3,6-11,13H2,1H3,(H,21,22,24)
• InChIKey: LWFNCHNTPJLIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(3-fluorobenzyl)-1-piperazinyl]-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.231503
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.6330192
• LogD (pH = 7.4): 1.9185517
• Log P: 2.0349486
• 摩尔折射率: 113.004 cm^3
• 极化性: 39.549274 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.62
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7