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

• ChemBase编号: 194290
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)n(C)c(=O)n(c1=O)C)cccc2
• InChI: InChI=1S/C17H19N3O4/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: QEKKERARSQKPMC-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-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-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164250200
• PubChem CID: 5122618

理论计算性质

• Acid pKa: 6.8233957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58244735
• LogD (pH = 7.4): -0.07565077
• Log P: 0.6025916
• 摩尔折射率: 96.7634 cm^3
• 极化性: 33.17965 Å^3
• 极化表面积: 81.16 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: Rare Derivatives of Natural Compounds