1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine

• ChemBase编号: 122479
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12[nH]c3c(c2ncnc1N1CCNCC1)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCNCC1
• InChI: InChI=1S/C16H19N5O2/c1-22-12-7-10-11(8-13(12)23-2)20-15-14(10)18-9-19-16(15)21-5-3-17-4-6-21/h7-9,17,20H,3-6H2,1-2H3
• InChIKey: VOXLFMHXEISDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine
• IUPAC传统名: 1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine
• 别名: 7,8-dimethoxy-4-(piperazin-1-yl)-5H-pyrimido[5,4-b]indole

登记号

• PubChem SID: 162216832
• PubChem CID: 16394948

理论计算性质

• Acid pKa: 12.3331375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5794784
• LogD (pH = 7.4): -0.005874644
• Log P: 1.4044561
• 摩尔折射率: 88.1884 cm^3
• 极化性: 35.603386 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true