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

• ChemBase编号: 722666
• 分子式: C18H24N8OS
• 平均质量: 400.50116
• 单一同位素质量: 400.17937843
• SMILES: n1c2c(nc(c1N1CCN(Cc3nc(sc3)C)CC1)NC1CCCC1)non2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C18H24N8OS/c1-12-19-14(11-28-12)10-25-6-8-26(9-7-25)18-17(20-13-4-2-3-5-13)21-15-16(22-18)24-27-23-15/h11,13H,2-10H2,1H3,(H,20,21,23)
• InChIKey: JEQMMQNRUGFTRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.11
• 极化表面积: 96.1 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.544968
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5010719
• LogD (pH = 7.4): 2.08146
• Log P: 2.0972939
• 摩尔折射率: 112.4188 cm^3
• 极化性: 39.839294 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5