8-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase编号: 194036
• 分子式: C21H21BrN4O2
• 平均质量: 441.32104
• 单一同位素质量: 440.08478793
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)cc(cc3)Br
• Canonical SMILES: COc1cc(CCN(c2ncnc3c2[nH]c2c3cc(cc2)Br)C)ccc1OC
• InChI: InChI=1S/C21H21BrN4O2/c1-26(9-8-13-4-7-17(27-2)18(10-13)28-3)21-20-19(23-12-24-21)15-11-14(22)5-6-16(15)25-20/h4-7,10-12,25H,8-9H2,1-3H3
• InChIKey: YNIQTSOEIBDJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC传统名: 8-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

登记号

• PubChem SID: 164249946
• PubChem CID: 3802256

理论计算性质

• Acid pKa: 12.253181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.721527
• LogD (pH = 7.4): 4.7222567
• Log P: 4.7222714
• 摩尔折射率: 114.4234 cm^3
• 极化性: 45.132183 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 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