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

• ChemBase编号: 194013
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1N(C(=O)C)CCc2c1cccc2)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1c(=O)[nH]c(c(c1=O)C1N(CCc2c1cccc2)C(=O)C)O
• InChI: InChI=1S/C24H25N3O4/c1-13-11-14(2)20(15(3)12-13)27-23(30)19(22(29)25-24(27)31)21-18-8-6-5-7-17(18)9-10-26(21)16(4)28/h5-8,11-12,21,29H,9-10H2,1-4H3,(H,25,31)
• InChIKey: XVXHKSUNKDKOLL-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-3-(2,4,6-trimethylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-3-(2,4,6-trimethylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249923
• PubChem CID: 3723230

理论计算性质

• Acid pKa: 6.6108055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5446253
• LogD (pH = 7.4): 2.697969
• Log P: 3.5771382
• 摩尔折射率: 126.7679 cm^3
• 极化性: 44.324406 Å^3
• 极化表面积: 89.95 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