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

• ChemBase编号: 717905
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1c2c(nc(c1N1CCN(Cc3ncccc3C)CC1)NC1CCCC1)non2
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C20H26N8O/c1-14-5-4-8-21-16(14)13-27-9-11-28(12-10-27)20-19(22-15-6-2-3-7-15)23-17-18(24-20)26-29-25-17/h4-5,8,15H,2-3,6-7,9-13H2,1H3,(H,22,23,25)
• InChIKey: DKVAAKJROHSKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-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-cyclopentyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-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: 17.544968
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6118611
• LogD (pH = 7.4): 2.5643373
• Log P: 2.6111853
• 摩尔折射率: 115.654 cm^3
• 极化性: 41.109253 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: 4.06
• LOG S: -4.23
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5