1-cyclopentyl-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one

• ChemBase编号: 462312
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1c2c(nc(c1N1CC(=O)N(CC1)C1CCCC1)NC1CCCC1)non2
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C18H25N7O2/c26-14-11-24(9-10-25(14)13-7-3-4-8-13)18-17(19-12-5-1-2-6-12)20-15-16(21-18)23-27-22-15/h12-13H,1-11H2,(H,19,20,22)
• InChIKey: JTIITMWGFAJSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.455158
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9639415
• LogD (pH = 7.4): 1.9639415
• Log P: 1.9639415
• 摩尔折射率: 104.7736 cm^3
• 极化性: 37.035835 Å^3
• 极化表面积: 100.28 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: 1
• Log P: 4.75
• LOG S: -4.42
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4