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

• ChemBase编号: 627664
• 分子式: C18H22FN7O2
• 平均质量: 387.4113832
• 单一同位素质量: 387.1819012
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN7O2/c1-27-10-5-20-17-18(22-16-15(21-17)23-28-24-16)26-8-6-25(7-9-26)12-13-3-2-4-14(19)11-13/h2-4,11H,5-10,12H2,1H3,(H,20,21,23)
• InChIKey: JTUJZQSEWLTPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.891457
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.57340866
• LogD (pH = 7.4): 1.8586781
• Log P: 1.9749889
• 摩尔折射率: 108.1386 cm^3
• 极化性: 37.721825 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.24
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6