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

• ChemBase编号: 536999
• 分子式: C19H25N9O
• 平均质量: 395.4615
• 单一同位素质量: 395.21820647
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(c3ncccn3)CCC1)non2
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N9O/c1-2-4-10-26(9-3-1)17-18(23-16-15(22-17)24-29-25-16)27-11-6-12-28(14-13-27)19-20-7-5-8-21-19/h5,7-8H,1-4,6,9-14H2
• InChIKey: XCMXQTRKUBHBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(azepan-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-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 5-(1-azepanyl)-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): 2.7891626
• LogD (pH = 7.4): 2.791318
• Log P: 2.7913456
• 摩尔折射率: 115.2181 cm^3
• 极化性: 39.950733 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: 4.62
• LOG S: -4.4
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3