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

• ChemBase编号: 227003
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCc1ccncc1
• InChI: InChI=1S/C18H17N3O2/c1-21-12-16(14-4-2-3-5-15(14)18(21)23)17(22)20-11-8-13-6-9-19-10-7-13/h2-7,9-10,12H,8,11H2,1H3,(H,20,22)
• InChIKey: YSZYNYHUMVICKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282913
• PubChem CID: 71754145

理论计算性质

• Acid pKa: 14.954645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1348671
• LogD (pH = 7.4): 1.2494518
• Log P: 1.2511884
• 摩尔折射率: 88.2613 cm^3
• 极化性: 33.205246 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 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