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

• ChemBase编号: 623237
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H21N3O2S/c1-29-20-9-6-17(7-10-20)23(28)26-13-11-16-5-8-19(14-18(16)15-26)25-22(27)21-4-2-3-12-24-21/h2-10,12,14H,11,13,15H2,1H3,(H,25,27)
• InChIKey: QALFLLBPZVVXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(methylsulfanyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[4-(methylsulfanyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[4-(methylthio)benzoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9238756
• LogD (pH = 7.4): 3.9238775
• Log P: 3.9238796
• 摩尔折射率: 118.6155 cm^3
• 极化性: 44.14374 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3