7-(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: 191909
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(c(=O)n2c(nc1O)SCCC2)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)nc2n(c1=O)CCCS2
• InChI: InChI=1S/C18H21N3O4S/c1-24-12-8-10-4-5-19-15(11(10)9-13(12)25-2)14-16(22)20-18-21(17(14)23)6-3-7-26-18/h8-9,15,19,22H,3-7H2,1-2H3
• InChIKey: LZDVRENIOUSAKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247819
• PubChem CID: 3707638

理论计算性质

• Acid pKa: 6.815413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2032521
• LogD (pH = 7.4): 1.2913202
• Log P: 1.2623755
• 摩尔折射率: 109.4725 cm^3
• 极化性: 38.478775 Å^3
• 极化表面积: 83.39 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