2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225484
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C17H15N3O2/c1-20-11-15(13-7-2-3-8-14(13)17(20)22)16(21)19-10-12-6-4-5-9-18-12/h2-9,11H,10H2,1H3,(H,19,21)
• InChIKey: IVKIYONOJCOJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-methyl-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

登记号

• PubChem SID: 164281394
• PubChem CID: 23795900

理论计算性质

• Acid pKa: 14.655954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0260171
• LogD (pH = 7.4): 1.0437676
• Log P: 1.0439991
• 摩尔折射率: 82.9841 cm^3
• 极化性: 31.3638 Å^3
• 极化表面积: 62.3 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: Derivatives & analogs of Natural Compounds