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

• ChemBase编号: 493307
• 分子式: C18H20N8OS2
• 平均质量: 428.5344
• 单一同位素质量: 428.1201493
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H20N8OS2/c1-12-20-13(11-29-12)10-25-4-6-26(7-5-25)18-17(19-9-14-3-2-8-28-14)21-15-16(22-18)24-27-23-15/h2-3,8,11H,4-7,9-10H2,1H3,(H,19,21,23)
• InChIKey: KRBFVOBXGUBDKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.198643
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7839835
• LogD (pH = 7.4): 2.364125
• Log P: 2.3799465
• 摩尔折射率: 117.5081 cm^3
• 极化性: 41.482384 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.5
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6