2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 693415
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(nc(cc1C)C)c1cc(c2nc(cc(n2)C)NC)ccc1
• Canonical SMILES: CNc1cc(C)nc(n1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H19N5/c1-11-9-16(18-4)20-17(19-11)14-6-5-7-15(10-14)22-13(3)8-12(2)21-22/h5-10H,1-4H3,(H,18,19,20)
• InChIKey: QVMPRXCPRXMBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2981334
• LogD (pH = 7.4): 3.1018798
• Log P: 3.1333337
• 摩尔折射率: 101.3351 cm^3
• 极化性: 34.180927 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.88
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3