N-(3-methoxypropyl)-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 508975
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c2c(nc(c1N1Cc3c([nH]c4c3cccc4)CC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H21N7O2/c1-27-10-4-8-20-18-19(23-17-16(22-18)24-28-25-17)26-9-7-15-13(11-26)12-5-2-3-6-14(12)21-15/h2-3,5-6,21H,4,7-11H2,1H3,(H,20,22,24)
• InChIKey: DWDIYIIRXYDUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(3-methoxypropyl)-6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(3-methoxypropyl)-6-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 15.905445
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8750774
• LogD (pH = 7.4): 1.8750774
• Log P: 1.8750774
• 摩尔折射率: 111.1215 cm^3
• 极化性: 39.71643 Å^3
• 极化表面积: 104.99 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: 6
• 质子供体: 2
• Log P: 4.89
• LOG S: -4.94
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 5