6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-7-hydroxy-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 193094
• 分子式: C23H21N3O4S
• 平均质量: 435.49554
• 单一同位素质量: 435.12527717
• SMILES: n12c(nc(c(c1=O)C1c3cc(c(cc3CCN1)OC)OC)O)scc2c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)nc2n(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C23H21N3O4S/c1-29-17-10-14-8-9-24-20(15(14)11-18(17)30-2)19-21(27)25-23-26(22(19)28)16(12-31-23)13-6-4-3-5-7-13/h3-7,10-12,20,24,27H,8-9H2,1-2H3
• InChIKey: QMJOIWAKHSBWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-7-hydroxy-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-7-hydroxy-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

登记号

• PubChem SID: 164249004
• PubChem CID: 3693024

理论计算性质

• Acid pKa: 6.7557907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5133317
• LogD (pH = 7.4): 2.5445974
• Log P: 2.5327911
• 摩尔折射率: 129.8596 cm^3
• 极化性: 46.029663 Å^3
• 极化表面积: 83.39 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

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