3-[2-(cyclohex-1-en-1-yl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 186427
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(ncn(c2=O)CCC2=CCCCC2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCC1=CCCCC1
• InChI: InChI=1S/C19H21N3O2/c1-24-14-7-8-16-15(11-14)17-18(21-16)19(23)22(12-20-17)10-9-13-5-3-2-4-6-13/h5,7-8,11-12,21H,2-4,6,9-10H2,1H3
• InChIKey: AWRSTENKCPSIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohex-1-en-1-yl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-[2-(cyclohex-1-en-1-yl)ethyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164242337
• PubChem CID: 933013

理论计算性质

• Acid pKa: 11.320068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.883946
• LogD (pH = 7.4): 2.8847716
• Log P: 2.8848283
• 摩尔折射率: 96.4963 cm^3
• 极化性: 36.47912 Å^3
• 极化表面积: 57.69 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: Rare Derivatives of Natural Compounds