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

• ChemBase编号: 191403
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2c(CCN1)cccc2
• Canonical SMILES: Oc1c(C2NCCc3c2cccc3)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H17N3O3/c1-17-13(19)11(14(20)18(2)15(17)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,19H,7-8H2,1-2H3
• InChIKey: YHTABYITLXLOPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247313
• PubChem CID: 3664531

理论计算性质

• Acid pKa: 6.1897116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0725235
• LogD (pH = 7.4): -0.40275347
• Log P: -0.40748957
• 摩尔折射率: 87.1975 cm^3
• 极化性: 29.706337 Å^3
• 极化表面积: 72.88 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