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

• ChemBase编号: 187146
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1c(O)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21N3O6/c1-19-6-5-9-7-10-14(27-8-26-10)15(25-4)11(9)13(19)12-16(22)20(2)18(24)21(3)17(12)23/h7,13,22H,5-6,8H2,1-4H3
• InChIKey: HISJDALBBLYXDU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243056
• PubChem CID: 3733695

理论计算性质

• Acid pKa: 5.777883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.52922404
• LogD (pH = 7.4): -0.3821028
• Log P: -0.23609059
• 摩尔折射率: 104.7223 cm^3
• 极化性: 36.62566 Å^3
• 极化表面积: 91.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers & Conformers
• 分类: Derivatives & analogs of Natural Compounds