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

• ChemBase编号: 824093
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H23N5/c1-13-5-6-16(9-14(13)2)19-17(10-22-23-19)11-24(4)15(3)18-7-8-20-12-21-18/h5-10,12,15H,11H2,1-4H3,(H,22,23)
• InChIKey: LYSGRFINOBXIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1627915
• LogD (pH = 7.4): 3.5664363
• Log P: 3.729944
• 摩尔折射率: 98.3833 cm^3
• 极化性: 38.352215 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: 2.57
• LOG S: -2.73
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5