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

• ChemBase编号: 584887
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1[nH]c(cc1C)CC(NCc1cnc(nc1)c1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N5/c1-15(9-21-10-16(2)26-27-21)23-12-17-13-24-22(25-14-17)20-8-7-18-5-3-4-6-19(18)11-20/h3-8,10-11,13-15,23H,9,12H2,1-2H3,(H,26,27)
• InChIKey: ZIHPNIRGRGQBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3773717
• LogD (pH = 7.4): 1.8952453
• Log P: 3.5158436
• 摩尔折射率: 119.8848 cm^3
• 极化性: 43.39103 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: 2.87
• LOG S: -3.25
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6