N-{2-[3-(thiophen-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 611461
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: N1(C(=O)CCc2sccc2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CCc1cccs1
• InChI: InChI=1S/C22H21N3O2S/c26-21(6-5-20-2-1-13-28-20)25-12-9-16-3-4-19(14-18(16)15-25)24-22(27)17-7-10-23-11-8-17/h1-4,7-8,10-11,13-14H,5-6,9,12,15H2,(H,24,27)
• InChIKey: LPAMJKMBKYUBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(thiophen-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[3-(thiophen-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• 别名: N-{2-[3-(2-thienyl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2471902
• LogD (pH = 7.4): 3.2474241
• Log P: 3.2474277
• 摩尔折射率: 111.9249 cm^3
• 极化性: 41.807156 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5