4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 843697
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N(Cc2n[nH]c(c2)C)C)ncc1
• Canonical SMILES: Cc1[nH]nc(c1)CN(c1nccc(n1)c1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N7/c1-14-12-17(25-24-14)13-27(4)21-22-11-10-19(23-21)20-15(2)26-28(16(20)3)18-8-6-5-7-9-18/h5-12H,13H2,1-4H3,(H,24,25)
• InChIKey: DQESVBZRZRSGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.482876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.594078
• LogD (pH = 7.4): 3.596056
• Log P: 3.5960813
• 摩尔折射率: 112.8915 cm^3
• 极化性: 43.108284 Å^3
• 极化表面积: 75.52 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: 3.02
• LOG S: -4.5
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5