{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 535783
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1(ncnc1)c1cc(CNCc2cnc(nc2)c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C21H20N6/c1-16-4-2-6-19(8-16)21-24-12-18(13-25-21)11-22-10-17-5-3-7-20(9-17)27-15-23-14-26-27/h2-9,12-15,22H,10-11H2,1H3
• InChIKey: VZAVUPAWUPUFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-[3-(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): 0.54670835
• LogD (pH = 7.4): 2.2638376
• Log P: 3.3861542
• 摩尔折射率: 118.571 cm^3
• 极化性: 41.613724 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: 2.37
• LOG S: -2.81
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6