N-ethyl-5-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine

• ChemBase编号: 414394
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN6/c1-3-20-18-21-8-13(9-22-18)11-25(2)12-15-10-23-24-17(15)14-4-6-16(19)7-5-14/h4-10H,3,11-12H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: LSQAYBCJWTYSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.59418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24489439
• LogD (pH = 7.4): 1.8829893
• Log P: 2.2380898
• 摩尔折射率: 99.6835 cm^3
• 极化性: 37.394825 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.99
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7