[(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 854029
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1([nH]nc(c1)CNCc1cnc(nc1)c1cc(ccc1)C)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H25N5/c1-14-6-5-7-16(8-14)19-22-11-15(12-23-19)10-21-13-17-9-18(25-24-17)20(2,3)4/h5-9,11-12,21H,10,13H2,1-4H3,(H,24,25)
• InChIKey: ZSGJEULLGDPIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.917537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.470498
• LogD (pH = 7.4): 3.9007456
• Log P: 4.0787735
• 摩尔折射率: 112.7438 cm^3
• 极化性: 39.502853 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: 2.51
• LOG S: -2.78
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6