1-oxo-2-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 227240
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)NCCc1ccncc1
• InChI: InChI=1S/C20H21N3O2/c1-14(2)23-13-18(16-5-3-4-6-17(16)20(23)25)19(24)22-12-9-15-7-10-21-11-8-15/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,22,24)
• InChIKey: HOLVXMYEDOYSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-2-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-isopropyl-1-oxo-N-[2-(pyridin-4-yl)ethyl]isoquinoline-4-carboxamide

登记号

• PubChem SID: 164283150
• PubChem CID: 71754371

理论计算性质

• Acid pKa: 15.083343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9082502
• LogD (pH = 7.4): 2.0228348
• Log P: 2.0245714
• 摩尔折射率: 97.4287 cm^3
• 极化性: 36.88804 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 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