1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 407192
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(c3ncccn3)CCC1)non2
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N9O/c1-2-8-25(9-3-1)16-17(22-15-14(21-16)23-28-24-15)26-10-5-11-27(13-12-26)18-19-6-4-7-20-18/h4,6-7H,1-3,5,8-13H2
• InChIKey: KOELZDQGJXRTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 5-(1-piperidinyl)-6-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.3445938
• LogD (pH = 7.4): 2.3467493
• Log P: 2.346777
• 摩尔折射率: 110.6171 cm^3
• 极化性: 38.120037 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.74
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3