5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 191421
• 分子式: C19H23N3O6
• 平均质量: 389.40242
• 单一同位素质量: 389.15868547
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)c1c(O)n(C)c(=O)n(c1=O)C)C(=O)C
• InChI: InChI=1S/C19H23N3O6/c1-10(23)22-7-6-11-8-13(27-4)14(28-5)9-12(11)16(22)15-17(24)20(2)19(26)21(3)18(15)25/h8-9,16,24H,6-7H2,1-5H3
• InChIKey: YVTMUWXSKACLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164247331
• PubChem CID: 3490131

理论计算性质

• Acid pKa: 6.591101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2534024
• LogD (pH = 7.4): -0.5835094
• Log P: 0.28724906
• 摩尔折射率: 109.6898 cm^3
• 极化性: 38.274273 Å^3
• 极化表面积: 99.62 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

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