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

• ChemBase编号: 190820
• 分子式: C25H25N3O7
• 平均质量: 479.4819
• 单一同位素质量: 479.16925016
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC)O)Cc1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(=O)[nH]c(=O)n(c2O)Cc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C25H25N3O7/c1-27-9-8-15-10-18-21(35-13-34-18)22(33-2)19(15)16(27)11-17(29)20-23(30)26-25(32)28(24(20)31)12-14-6-4-3-5-7-14/h3-7,10,16,31H,8-9,11-13H2,1-2H3,(H,26,30,32)
• InChIKey: WNFMJXKYHBZBGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246730
• PubChem CID: 54682368

理论计算性质

• Acid pKa: 5.6778274
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1135184
• LogD (pH = 7.4): 0.8719577
• Log P: 1.3109307
• 摩尔折射率: 134.3334 cm^3
• 极化性: 48.093643 Å^3
• 极化表面积: 117.64 Å^2
• 可自由旋转的化学键: 6
• 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