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

• ChemBase编号: 622424
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(CC2CC2)CC1
• Canonical SMILES: C1CC1CN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-2-4-14(5-3-1)12-20-18-19(22-17-16(21-18)23-27-24-17)26-10-8-25(9-11-26)13-15-6-7-15/h1-5,15H,6-13H2,(H,20,21,23)
• InChIKey: QATVANSMQCFBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.719427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21082188
• LogD (pH = 7.4): 1.9727854
• Log P: 2.6598399
• 摩尔折射率: 108.8207 cm^3
• 极化性: 38.38852 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.05
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6