5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 195154
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)[nH]c(=O)[nH]c1=O)cccc2
• InChI: InChI=1S/C15H15N3O4/c1-8(19)18-7-6-9-4-2-3-5-10(9)12(18)11-13(20)16-15(22)17-14(11)21/h2-5,12H,6-7H2,1H3,(H3,16,17,20,21,22)
• InChIKey: RLKBEJZZQHRXGR-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-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-1,3-dihydropyrimidine-2,4-dione

登记号

• PubChem SID: 164251064
• PubChem CID: 3841458

理论计算性质

• Acid pKa: 6.810912
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13452196
• LogD (pH = 7.4): -0.53474915
• Log P: 0.15523946
• 摩尔折射率: 86.97 cm^3
• 极化性: 29.519402 Å^3
• 极化表面积: 98.74 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