N-(1H-imidazol-2-ylmethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 591504
• 分子式: C15H19N3S
• 平均质量: 273.39646
• 单一同位素质量: 273.12996862
• SMILES: N(C1CC1)(Cc1ncc[nH]1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19N3S/c1-19-14-6-2-12(3-7-14)10-18(13-4-5-13)11-15-16-8-9-17-15/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,16,17)
• InChIKey: ICZGFLFBNWUCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-[4-(methylthio)benzyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 12.61794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4599832
• LogD (pH = 7.4): 2.5794222
• Log P: 2.6875937
• 摩尔折射率: 81.4652 cm^3
• 极化性: 31.63672 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.31
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6