4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 679330
• 分子式: C20H20FN7
• 平均质量: 377.4181032
• 单一同位素质量: 377.1764219
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(NC(c2n(ncc2)C)CC)ncc1
• Canonical SMILES: CCC(c1ccnn1C)Nc1nccc(n1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN7/c1-3-17(19-9-11-23-27(19)2)25-20-22-10-8-18(26-20)14-12-24-28(13-14)16-6-4-15(21)5-7-16/h4-13,17H,3H2,1-2H3,(H,22,25,26)
• InChIKey: FKNCMPRWWJXARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidin-2-amine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.557624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4723413
• LogD (pH = 7.4): 3.474302
• Log P: 3.4743276
• 摩尔折射率: 118.5407 cm^3
• 极化性: 41.04415 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.92
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6