N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 502796
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(ccn1)C)SCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CSc1nccn1C)C
• InChI: InChI=1S/C18H24N4OS/c1-20-9-8-19-18(20)24-13-17(23)22(3)12-16-10-14-6-4-5-7-15(14)11-21(16)2/h4-9,16H,10-13H2,1-3H3
• InChIKey: UNDAARUUGJDCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-[(1-methylimidazol-2-yl)sulfanyl]acetamide
• 别名: N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.761702
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.057012133
• LogD (pH = 7.4): 1.7081611
• Log P: 2.0407512
• 摩尔折射率: 99.601 cm^3
• 极化性: 38.29803 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5