N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase编号: 200734
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)c(OC)ccc3
• Canonical SMILES: COc1cc(ccc1OC)CCN(c1ncnc2c1[nH]c1c2c(OC)ccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-26(11-10-14-8-9-16(27-2)18(12-14)29-4)22-21-20(23-13-24-22)19-15(25-21)6-5-7-17(19)28-3/h5-9,12-13,25H,10-11H2,1-4H3
• InChIKey: KIXGLOBFZQVWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

登记号

• PubChem SID: 164256644
• PubChem CID: 1805402

理论计算性质

• Acid pKa: 12.459708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.787659
• LogD (pH = 7.4): 3.7957401
• Log P: 3.7958477
• 摩尔折射率: 113.2638 cm^3
• 极化性: 45.01556 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 7
• 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