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

• ChemBase编号: 186231
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c12c(ncn(c1=O)Cc1cc(c(cc1)OC)OC)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H19N3O4/c1-25-13-5-6-15-14(9-13)18-19(22-15)20(24)23(11-21-18)10-12-4-7-16(26-2)17(8-12)27-3/h4-9,11,22H,10H2,1-3H3
• InChIKey: ASHLIRIEENNOKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242141
• PubChem CID: 1801301

理论计算性质

• Acid pKa: 11.311746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2183037
• LogD (pH = 7.4): 2.2185893
• Log P: 2.2186403
• 摩尔折射率: 102.7623 cm^3
• 极化性: 39.181427 Å^3
• 极化表面积: 76.15 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