4-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}quinazoline

• ChemBase编号: 593362
• 分子式: C20H21N9O
• 平均质量: 403.44044
• 单一同位素质量: 403.18690634
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(c3c4c(ncn3)cccc4)CC1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H21N9O/c1-2-6-15-14(5-1)18(22-13-21-15)28-9-11-29(12-10-28)20-19(27-7-3-4-8-27)23-16-17(24-20)26-30-25-16/h1-2,5-6,13H,3-4,7-12H2
• InChIKey: YENNIFVWWMDNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}quinazoline
• IUPAC传统名: 4-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}quinazoline
• 别名: 4-{4-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 3.066769
• LogD (pH = 7.4): 3.1323414
• Log P: 3.1332471
• 摩尔折射率: 117.5964 cm^3
• 极化性: 41.881565 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: 4.33
• LOG S: -4.46
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3