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

• ChemBase编号: 561321
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1([nH]nc(c1)CNCc1cnc(nc1)c1cc(ccc1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5/c1-16-6-5-9-19(10-16)22-24-13-17(14-25-22)12-23-15-20-11-21(27-26-20)18-7-3-2-4-8-18/h2-11,13-14,23H,12,15H2,1H3,(H,26,27)
• InChIKey: XNOUQKPYSKEBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.521969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4777474
• LogD (pH = 7.4): 3.946247
• Log P: 4.1465673
• 摩尔折射率: 119.2141 cm^3
• 极化性: 43.23824 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.35
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6