1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,3-dimethylpiperidine

• ChemBase编号: 186919
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12[nH]c3c(c2ncnc1N1CC(CCC1)(C)C)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCCC(C1)(C)C
• InChI: InChI=1S/C18H22N4O/c1-18(2)7-4-8-22(10-18)17-16-15(19-11-20-17)13-9-12(23-3)5-6-14(13)21-16/h5-6,9,11,21H,4,7-8,10H2,1-3H3
• InChIKey: SWELHKRMLMQOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,3-dimethylpiperidine
• IUPAC传统名: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,3-dimethylpiperidine

登记号

• PubChem SID: 164242829
• PubChem CID: 933214

理论计算性质

• Acid pKa: 12.460626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6887524
• LogD (pH = 7.4): 3.6913588
• Log P: 3.6913955
• 摩尔折射率: 91.9815 cm^3
• 极化性: 37.12779 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds