9,10-dimethoxy-2-methyl-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-4-thione

• ChemBase编号: 189948
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: N12C(=S)NC(CC1c1c(cc(c(c1)OC)OC)CC2)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CC(C)NC1=S
• InChI: InChI=1S/C15H20N2O2S/c1-9-6-12-11-8-14(19-3)13(18-2)7-10(11)4-5-17(12)15(20)16-9/h7-9,12H,4-6H2,1-3H3,(H,16,20)
• InChIKey: YYRQNGRAZJMZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dimethoxy-2-methyl-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-4-thione
• IUPAC传统名: 9,10-dimethoxy-2-methyl-1H,2H,3H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-4-thione

登记号

• PubChem SID: 164245858
• PubChem CID: 3498081

理论计算性质

• Acid pKa: 14.059175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0108595
• LogD (pH = 7.4): 2.0108595
• Log P: 2.01086
• 摩尔折射率: 83.6576 cm^3
• 极化性: 32.498962 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds