3-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 209476
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H19N3O3/c1-22-17-8-7-15(26-2)11-16(17)18-19(22)20(25)23(12-21-18)10-9-13-3-5-14(24)6-4-13/h3-8,11-12,24H,9-10H2,1-2H3
• InChIKey: RHDBDGRPPPZJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164265386
• PubChem CID: 1786695

理论计算性质

• Acid pKa: 9.50457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7421675
• LogD (pH = 7.4): 2.7393675
• Log P: 2.7427547
• 摩尔折射率: 101.4685 cm^3
• 极化性: 38.35264 Å^3
• 极化表面积: 67.06 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