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

• ChemBase编号: 558086
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)CSC)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H19N3O2S/c1-24-12-17(22)21-9-6-13-2-3-16(10-15(13)11-21)20-18(23)14-4-7-19-8-5-14/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,20,23)
• InChIKey: YNHQOGOVVCPGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6689751
• LogD (pH = 7.4): 1.6692088
• Log P: 1.6692125
• 摩尔折射率: 98.0383 cm^3
• 极化性: 36.62537 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: 1.42
• LOG S: -3.83
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3