[2-(1H-imidazol-4-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 497702
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(ncc(cn1)CNCCc1nc[nH]c1)c1cc2c(cc1)cccc2
• Canonical SMILES: N(Cc1cnc(nc1)c1ccc2c(c1)cccc2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H19N5/c1-2-4-17-9-18(6-5-16(17)3-1)20-23-11-15(12-24-20)10-21-8-7-19-13-22-14-25-19/h1-6,9,11-14,21H,7-8,10H2,(H,22,25)
• InChIKey: KKNKHCUQSGOWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-4-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-(1H-imidazol-4-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 2-(1H-imidazol-4-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.453793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8877638
• LogD (pH = 7.4): 1.2638612
• Log P: 2.8128998
• 摩尔折射率: 109.5762 cm^3
• 极化性: 39.790936 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.02
• LOG S: -2.32
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6