5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 194427
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)n(C)c(=S)n(c1=O)C)cccc2
• InChI: InChI=1S/C17H19N3O3S/c1-10(21)20-9-8-11-6-4-5-7-12(11)14(20)13-15(22)18(2)17(24)19(3)16(13)23/h4-7,14,22H,8-9H2,1-3H3
• InChIKey: YPHDMWLZRDJBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164250337
• PubChem CID: 5177396

理论计算性质

• Acid pKa: 7.2478313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.48477
• LogD (pH = 7.4): 1.108898
• Log P: 1.4924612
• 摩尔折射率: 104.7543 cm^3
• 极化性: 36.50185 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 1
• 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