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

• ChemBase编号: 194933
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)cccc3
• Canonical SMILES: COc1cc(ccc1OC)CCN(c1ncnc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-25(11-10-14-8-9-17(26-2)18(12-14)27-3)21-20-19(22-13-23-21)15-6-4-5-7-16(15)24-20/h4-9,12-13,24H,10-11H2,1-3H3
• InChIKey: AOIRXZKQQOJDKP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250843
• PubChem CID: 1798484

理论计算性质

• Acid pKa: 12.339816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.952124
• LogD (pH = 7.4): 3.953497
• Log P: 3.9535189
• 摩尔折射率: 106.8006 cm^3
• 极化性: 42.52126 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