{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 646874
• 分子式: C24H20N6
• 平均质量: 392.4558
• 单一同位素质量: 392.17494467
• SMILES: n1(ncnc1)c1c(CNCc2cnc(nc2)c2cc3c(cc2)cccc3)cccc1
• Canonical SMILES: N(Cc1ccccc1n1cncn1)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H20N6/c1-2-6-20-11-21(10-9-19(20)5-1)24-27-13-18(14-28-24)12-25-15-22-7-3-4-8-23(22)30-17-26-16-29-30/h1-11,13-14,16-17,25H,12,15H2
• InChIKey: DUBVJONNJRCROM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1041888
• LogD (pH = 7.4): 2.8362727
• Log P: 3.8872173
• 摩尔折射率: 129.98 cm^3
• 极化性: 47.437107 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.65
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6