2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 432706
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)C(=O)NCCNc2cnccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-17(21-10-9-20-16-6-3-8-19-12-16)18(24)22-11-7-14-4-1-2-5-15(14)13-22/h1-6,8,12,20H,7,9-11,13H2,(H,21,23)
• InChIKey: BKFUEBXPVAKTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.794866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3381246
• LogD (pH = 7.4): 0.6091966
• Log P: 0.6145796
• 摩尔折射率: 92.8212 cm^3
• 极化性: 34.741695 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.65
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5