6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-1-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 190722
• 分子式: C25H25N3O8
• 平均质量: 495.4813
• 单一同位素质量: 495.16416478
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC)O)c1c(OC)cccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(=O)[nH]c(=O)n(c2O)c2ccccc2OC)C)cc2c1OCO2
• InChI: InChI=1S/C25H25N3O8/c1-27-9-8-13-10-18-21(36-12-35-18)22(34-3)19(13)15(27)11-16(29)20-23(30)26-25(32)28(24(20)31)14-6-4-5-7-17(14)33-2/h4-7,10,15,31H,8-9,11-12H2,1-3H3,(H,26,30,32)
• InChIKey: RGWCDFWGTFUZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-1-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-1-(2-methoxyphenyl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164246632
• PubChem CID: 54682363

理论计算性质

• Acid pKa: 6.301566
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.0455439
• LogD (pH = 7.4): 1.3550334
• Log P: 1.5734364
• 摩尔折射率: 135.9616 cm^3
• 极化性: 48.795975 Å^3
• 极化表面积: 126.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 zwitter ions & Tautomers
• 分类: Derivatives & analogs of Natural Compounds