4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(4-fluorophenyl)propyl]pyrimidin-2-amine

• ChemBase编号: 500313
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(nn(c1)C)C)c1nc(NC(c2ccc(cc2)F)CC)ncc1
• Canonical SMILES: CCC(c1ccc(cc1)F)Nc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H20FN5/c1-4-16(13-5-7-14(19)8-6-13)21-18-20-10-9-17(22-18)15-11-24(3)23-12(15)2/h5-11,16H,4H2,1-3H3,(H,20,21,22)
• InChIKey: LJRMKZQIVAKJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(4-fluorophenyl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[1-(4-fluorophenyl)propyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(4-fluorophenyl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.045908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5977352
• LogD (pH = 7.4): 3.599851
• Log P: 3.599878
• 摩尔折射率: 104.893 cm^3
• 极化性: 35.72891 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5