7-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-8-hydroxy-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazin-6-one

• ChemBase编号: 192945
• 分子式: C20H23N3O5S
• 平均质量: 417.47872
• 单一同位素质量: 417.13584185
• SMILES: c1(c(=O)n2c(nc1O)SCCC2)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1c(O)nc2n(c1=O)CCCS2)C(=O)C
• InChI: InChI=1S/C20H23N3O5S/c1-11(24)22-7-5-12-9-14(27-2)15(28-3)10-13(12)17(22)16-18(25)21-20-23(19(16)26)6-4-8-29-20/h9-10,17,25H,4-8H2,1-3H3
• InChIKey: PSFJJPBTWNYZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-8-hydroxy-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
• IUPAC传统名: 7-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-8-hydroxy-2H,3H,4H-pyrimido[2,1-b][1,3]thiazin-6-one

登记号

• PubChem SID: 164248855
• PubChem CID: 4252578

理论计算性质

• Acid pKa: 7.255649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5608023
• LogD (pH = 7.4): 1.189361
• Log P: 1.5683575
• 摩尔折射率: 119.0384 cm^3
• 极化性: 41.95329 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3
• 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