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

• ChemBase编号: 194188
• 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)Cc1ccccc1
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,24H,10-12H2,(H,22,26)
• InChIKey: XRRRUWOMIVBDIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250098
• PubChem CID: 4308568

理论计算性质

• Acid pKa: 6.292525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.43770608
• LogD (pH = 7.4): 1.1822063
• Log P: 1.1724454
• 摩尔折射率: 106.9134 cm^3
• 极化性: 37.43559 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 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