5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 821878
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(nc(nc1)C)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19N3O4/c1-10-18-8-13(16(21)19-10)17(22)20-5-4-11-6-14(23-2)15(24-3)7-12(11)9-20/h6-8H,4-5,9H2,1-3H3,(H,18,19,21)
• InChIKey: OFGLKDAOPHCWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyrimidin-4-ol
• 别名: 5-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.936278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.166048
• LogD (pH = 7.4): 2.1659307
• Log P: 2.1660535
• 摩尔折射率: 89.3615 cm^3
• 极化性: 33.221382 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.15
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3