N-benzyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 634630
• 分子式: C21H22N8O
• 平均质量: 402.45238
• 单一同位素质量: 402.19165736
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(cc1)CNc1nc2nonc2nc1N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H22N8O/c1-2-6-16(7-3-1)14-23-20-21(25-19-18(24-20)26-30-27-19)29-12-10-28(11-13-29)15-17-8-4-5-9-22-17/h1-9H,10-15H2,(H,23,24,26)
• InChIKey: CPTSCEHFZUYRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-[4-(2-pyridinylmethyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.719425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6939607
• LogD (pH = 7.4): 2.441276
• Log P: 2.467535
• 摩尔折射率: 118.8122 cm^3
• 极化性: 42.281204 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: 3.58
• LOG S: -4.16
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6