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

• ChemBase编号: 695434
• 分子式: C20H26FN7O2
• 平均质量: 415.4645432
• 单一同位素质量: 415.21320133
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN7O2/c1-29-13-2-8-22-19-20(24-18-17(23-19)25-30-26-18)28-10-3-9-27(11-12-28)14-15-4-6-16(21)7-5-15/h4-7H,2-3,8-14H2,1H3,(H,22,23,25)
• InChIKey: QKWZIGLIJBRILD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.239023
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.2912935
• LogD (pH = 7.4): 1.4614639
• Log P: 2.0949085
• 摩尔折射率: 117.8694 cm^3
• 极化性: 41.37815 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: 4.55
• LOG S: -3.65
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7