N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 408261
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(c(cn1)CNC(=O)C(N1Cc2c(CC1)cccc2)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N4OS/c1-13(22-9-8-14-6-4-5-7-15(14)12-22)17(23)19-10-16-11-20-18(24-3)21(16)2/h4-7,11,13H,8-10,12H2,1-3H3,(H,19,23)
• InChIKey: UYVNZXGXUXANCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.863967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7284752
• LogD (pH = 7.4): 2.2692592
• Log P: 2.4801595
• 摩尔折射率: 99.7815 cm^3
• 极化性: 38.21643 Å^3
• 极化表面积: 50.16 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: 2.33
• LOG S: -3.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5