6-amino-5-{8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinolin-2-yl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 215163
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)N)c1cc2n(c1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(c3)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C20H22N4O4/c1-22-18(21)17(19(25)23(2)20(22)26)12-7-14-13-9-16(28-4)15(27-3)8-11(13)5-6-24(14)10-12/h7-10H,5-6,21H2,1-4H3
• InChIKey: LGCYQJHSYKTTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-{8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinolin-2-yl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-5-{8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinolin-2-yl}-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164271073
• PubChem CID: 7097165

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3534113
• LogD (pH = 7.4): 1.3542713
• Log P: 1.3542823
• 摩尔折射率: 114.056 cm^3
• 极化性: 40.506992 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds