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

• ChemBase编号: 684505
• 分子式: C22H24N8O
• 平均质量: 416.47896
• 单一同位素质量: 416.20730743
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CNc1nc2nonc2nc1N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H24N8O/c1-2-7-17(8-3-1)15-24-21-22(26-20-19(25-21)27-31-28-20)30-12-6-11-29(13-14-30)16-18-9-4-5-10-23-18/h1-5,7-10H,6,11-16H2,(H,24,25,27)
• InChIKey: AUXCVVXSUHTMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.725918
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.81954485
• LogD (pH = 7.4): 2.3124387
• Log P: 2.527495
• 摩尔折射率: 123.6776 cm^3
• 极化性: 44.119396 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: 4.14
• LOG S: -3.94
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6