methyl 1-oxo-2-(pyrimidin-2-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 746997
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)Cc1ncccn1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1ncccn1
• InChI: InChI=1S/C16H13N3O3/c1-22-16(21)12-4-3-11-5-8-19(15(20)13(11)9-12)10-14-17-6-2-7-18-14/h2-9H,10H2,1H3
• InChIKey: LROOTGMPIKCUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-oxo-2-(pyrimidin-2-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 1-oxo-2-(pyrimidin-2-ylmethyl)isoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-(pyrimidin-2-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0582743
• LogD (pH = 7.4): 2.0582795
• Log P: 2.0582795
• 摩尔折射率: 81.1454 cm^3
• 极化性: 30.032042 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.83
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4