7,8-dimethoxy-3-(pyridin-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 191958
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1ncccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)Cc1ccccn1
• InChI: InChI=1S/C18H16N4O3/c1-24-14-7-12-13(8-15(14)25-2)21-17-16(12)20-10-22(18(17)23)9-11-5-3-4-6-19-11/h3-8,10,21H,9H2,1-2H3
• InChIKey: UIRSCAJTNOVFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-3-(pyridin-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 7,8-dimethoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164247868
• PubChem CID: 906011

理论计算性质

• Acid pKa: 11.291332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2368501
• LogD (pH = 7.4): 1.2400209
• Log P: 1.240111
• 摩尔折射率: 93.62 cm^3
• 极化性: 35.766018 Å^3
• 极化表面积: 79.81 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