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

• ChemBase编号: 194210
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12[nH]c3c(c1ncnc2NCc1cc(c(cc1)OC)OC)cc(cc3)C
• Canonical SMILES: COc1cc(CNc2ncnc3c2[nH]c2c3cc(cc2)C)ccc1OC
• InChI: InChI=1S/C20H20N4O2/c1-12-4-6-15-14(8-12)18-19(24-15)20(23-11-22-18)21-10-13-5-7-16(25-2)17(9-13)26-3/h4-9,11,24H,10H2,1-3H3,(H,21,22,23)
• InChIKey: KOKDFKBSCRDRPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250120
• PubChem CID: 906734

理论计算性质

• Acid pKa: 12.529485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.540553
• LogD (pH = 7.4): 3.5429795
• Log P: 3.5430133
• 摩尔折射率: 102.852 cm^3
• 极化性: 40.670387 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds