[(4-ethyl-1,3-thiazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 725447
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: n1c(scc1CC)CNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: CCc1csc(n1)CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N4S/c1-2-19-14-26-20(25-19)13-22-10-15-11-23-21(24-12-15)18-8-7-16-5-3-4-6-17(16)9-18/h3-9,11-12,14,22H,2,10,13H2,1H3
• InChIKey: UBFLJPWNXSVBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-1,3-thiazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(4-ethyl-1,3-thiazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(4-ethyl-1,3-thiazol-2-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8955364
• LogD (pH = 7.4): 4.1438746
• Log P: 4.2490573
• 摩尔折射率: 116.198 cm^3
• 极化性: 42.55292 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.26
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6