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

• ChemBase编号: 680948
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC(c2ccc(cc2)F)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1ccc(cc1)F)C)C
• InChI: InChI=1S/C19H22FN5/c1-4-11-25-12-17(14(3)24-25)18-9-10-21-19(23-18)22-13(2)15-5-7-16(20)8-6-15/h5-10,12-13H,4,11H2,1-3H3,(H,21,22,23)
• InChIKey: XDJYHSGGVZIBMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.954563
• LogD (pH = 7.4): 3.956659
• Log P: 3.956686
• 摩尔折射率: 109.6416 cm^3
• 极化性: 37.57118 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 10