N-benzyl-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: 419640
• 分子式: C20H22N8OS
• 平均质量: 422.50668
• 单一同位素质量: 422.16372836
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C20H22N8OS/c1-14-22-16(13-30-14)12-27-7-9-28(10-8-27)20-19(21-11-15-5-3-2-4-6-15)23-17-18(24-20)26-29-25-17/h2-6,13H,7-12H2,1H3,(H,21,23,25)
• InChIKey: HNEJULVRTGIWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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-benzyl-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-benzyl-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

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.719425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8710048
• LogD (pH = 7.4): 2.4512389
• Log P: 2.467065
• 摩尔折射率: 120.6182 cm^3
• 极化性: 42.754456 Å^3
• 极化表面积: 96.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.53
• 极化表面积: 96.1 Å^2