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

• ChemBase编号: 194434
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1c(OC)cccc1)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: COc1ccccc1n1c(=O)[nH]c(c(c1=O)C1N(CCc2c1cccc2)C(=O)C)O
• InChI: InChI=1S/C22H21N3O5/c1-13(26)24-12-11-14-7-3-4-8-15(14)19(24)18-20(27)23-22(29)25(21(18)28)16-9-5-6-10-17(16)30-2/h3-10,19,27H,11-12H2,1-2H3,(H,23,29)
• InChIKey: PDPBIVIQJNHGJE-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-methoxyphenyl)-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-methoxyphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164250344
• PubChem CID: 3823624

理论计算性质

• Acid pKa: 6.3571672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.822693
• LogD (pH = 7.4): 0.7992686
• Log P: 1.8792027
• 摩尔折射率: 118.1075 cm^3
• 极化性: 41.576725 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 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