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

• ChemBase编号: 194279
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(CCN1)cccc2)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C22H23N3O3/c1-12-10-13(2)19(14(3)11-12)25-21(27)17(20(26)24-22(25)28)18-16-7-5-4-6-15(16)8-9-23-18/h4-7,10-11,18,23,26H,8-9H2,1-3H3,(H,24,28)
• InChIKey: IOIBVYOJSLAKRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250189
• PubChem CID: 3369114

理论计算性质

• Acid pKa: 6.038223
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8843582
• LogD (pH = 7.4): 2.4033992
• Log P: 2.430966
• 摩尔折射率: 117.202 cm^3
• 极化性: 40.871063 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