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

• ChemBase编号: 397634
• 分子式: C21H24N8
• 平均质量: 388.46886
• 单一同位素质量: 388.21239281
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N(Cc2n(cnn2)CC)C)ncc1
• Canonical SMILES: CCn1cnnc1CN(c1nccc(n1)c1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H24N8/c1-5-28-14-23-25-19(28)13-27(4)21-22-12-11-18(24-21)20-15(2)26-29(16(20)3)17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3
• InChIKey: ORPDYKPLZFUPBP-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-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5836785
• LogD (pH = 7.4): 2.585569
• Log P: 2.585593
• 摩尔折射率: 116.7199 cm^3
• 极化性: 44.059956 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.58
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6