{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 820013
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(cnc1)CNCc1cnc(nc1)c1cc(ccc1)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H25N5/c1-15(2)13-25-14-22-12-19(25)11-21-8-17-9-23-20(24-10-17)18-6-4-5-16(3)7-18/h4-7,9-10,12,14-15,21H,8,11,13H2,1-3H3
• InChIKey: IGLVUGXJCPIVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• 别名: 1-(1-isobutyl-1H-imidazol-5-yl)-N-{[2-(3-methylphenyl)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): 1.2656121
• LogD (pH = 7.4): 2.9271119
• Log P: 3.2970538
• 摩尔折射率: 112.5084 cm^3
• 极化性: 39.50829 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.44
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7