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

• ChemBase编号: 682233
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c2c(nc(c1N1CCN(Cc3ncccc3C)CC1)NC1CC1)non2
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H22N8O/c1-12-3-2-6-19-14(12)11-25-7-9-26(10-8-25)18-17(20-13-4-5-13)21-15-16(22-18)24-27-23-15/h2-3,6,13H,4-5,7-11H2,1H3,(H,20,21,23)
• InChIKey: WSECSFPTFALIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.538223
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.722724
• LogD (pH = 7.4): 1.6752
• Log P: 1.7220479
• 摩尔折射率: 106.452 cm^3
• 极化性: 37.44025 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.51
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5