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

• ChemBase编号: 194485
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(CCN1)cccc2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C19H16ClN3O3/c20-13-7-3-4-8-14(13)23-18(25)15(17(24)22-19(23)26)16-12-6-2-1-5-11(12)9-10-21-16/h1-8,16,21,24H,9-10H2,(H,22,26)
• InChIKey: ZGZVEJMSZMWYHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250395
• PubChem CID: 4593658

理论计算性质

• Acid pKa: 5.8434067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9179023
• LogD (pH = 7.4): 1.2599543
• Log P: 1.3185666
• 摩尔折射率: 106.8832 cm^3
• 极化性: 37.48647 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