methyl({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 528423
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N5/c1-15(20-10-11-22-14-23-20)26(2)13-17-12-24-25-21(17)19-9-5-7-16-6-3-4-8-18(16)19/h3-12,14-15H,13H2,1-2H3,(H,24,25)
• InChIKey: XRGCTOWCPBQALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.394476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1268687
• LogD (pH = 7.4): 3.5295372
• Log P: 3.6925778
• 摩尔折射率: 104.7511 cm^3
• 极化性: 42.420944 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.01
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5