4-hydrazinyl-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

• ChemBase编号: 124989
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c12[nH]c3c(c1ncnc2NN)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1NN
• InChI: InChI=1S/C12H13N5O2/c1-18-8-3-6-7(4-9(8)19-2)16-11-10(6)14-5-15-12(11)17-13/h3-5,16H,13H2,1-2H3,(H,14,15,17)
• InChIKey: HBALNPXAQGTIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
• IUPAC传统名: 4-hydrazinyl-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
• 别名: 4-hydrazinyl-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

登记号

• PubChem SID: 162219342
• PubChem CID: 52897378

理论计算性质

• Acid pKa: 12.141393
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0567874
• LogD (pH = 7.4): 1.2214143
• Log P: 1.2239833
• 摩尔折射率: 72.7111 cm^3
• 极化性: 28.857403 Å^3
• 极化表面积: 98.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true