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

• ChemBase编号: 193936
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(CCN1)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C20H19N3O3/c1-12-6-2-5-9-15(12)23-19(25)16(18(24)22-20(23)26)17-14-8-4-3-7-13(14)10-11-21-17/h2-9,17,21,24H,10-11H2,1H3,(H,22,26)
• InChIKey: ONVPXSZGEDZLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3-(2-methylphenyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-3-(2-methylphenyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249846
• PubChem CID: 4616170

理论计算性质

• Acid pKa: 5.921788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.84058243
• LogD (pH = 7.4): 1.2780585
• Log P: 1.310535
• 摩尔折射率: 107.1196 cm^3
• 极化性: 37.343624 Å^3
• 极化表面积: 81.67 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