7,8-dimethoxy-N,N-dimethyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase编号: 191023
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12[nH]c3c(c1ncnc2N(C)C)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N(C)C
• InChI: InChI=1S/C14H16N4O2/c1-18(2)14-13-12(15-7-16-14)8-5-10(19-3)11(20-4)6-9(8)17-13/h5-7,17H,1-4H3
• InChIKey: YTZQYDUOEZGHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-N,N-dimethyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC传统名: 7,8-dimethoxy-N,N-dimethyl-5H-pyrimido[5,4-b]indol-4-amine

登记号

• PubChem SID: 164246933
• PubChem CID: 3718893

理论计算性质

• Acid pKa: 12.366783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9176443
• LogD (pH = 7.4): 1.9400864
• Log P: 1.9403845
• 摩尔折射率: 77.433 cm^3
• 极化性: 31.124933 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 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