4-{4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 458255
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c2c(nc(c1N1CCN(c3ccc(cc3)O)CC1)NC1CCCC1)non2
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H23N7O2/c27-15-7-5-14(6-8-15)25-9-11-26(12-10-25)19-18(20-13-3-1-2-4-13)21-16-17(22-19)24-28-23-16/h5-8,13,27H,1-4,9-12H2,(H,20,21,23)
• InChIKey: ZAEWFWJCZUKLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 4-{4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}phenol
• 别名: 4-{4-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.298337
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.0810034
• LogD (pH = 7.4): 3.0962808
• Log P: 3.0970461
• 摩尔折射率: 111.1587 cm^3
• 极化性: 38.64888 Å^3
• 极化表面积: 103.44 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: 6
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4