[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 628009
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1[nH]c(c(c1C)CCCNCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5/c1-14-6-4-7-18(10-14)20-22-12-17(13-23-20)11-21-9-5-8-19-15(2)24-25-16(19)3/h4,6-7,10,12-13,21H,5,8-9,11H2,1-3H3,(H,24,25)
• InChIKey: AVPYUDAPUDHVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3179057
• LogD (pH = 7.4): 1.7612008
• Log P: 3.506667
• 摩尔折射率: 113.8198 cm^3
• 极化性: 39.344177 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.44
• LOG S: -2.72
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7