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

• ChemBase编号: 186392
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(ncn(c1=O)Cc1cc(c(cc1)OC)OC)c1c([nH]2)ccc(c1)C
• Canonical SMILES: COc1cc(ccc1OC)Cn1cnc2c(c1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C20H19N3O3/c1-12-4-6-15-14(8-12)18-19(22-15)20(24)23(11-21-18)10-13-5-7-16(25-2)17(9-13)26-3/h4-9,11,22H,10H2,1-3H3
• InChIKey: VOZAXHVBLBLPLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242302
• PubChem CID: 932997

理论计算性质

• Acid pKa: 11.277706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.88936
• LogD (pH = 7.4): 2.8896778
• Log P: 2.8897328
• 摩尔折射率: 101.3403 cm^3
• 极化性: 38.427105 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 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