N-ethyl-5-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 316012
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)NCC)Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H17FN6/c1-3-18-16-19-8-13(9-20-16)15-21-11(2)22-23(15)10-12-4-6-14(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,19,20)
• InChIKey: KFXRKPDTNWCJAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5795355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6688948
• LogD (pH = 7.4): 2.6691356
• Log P: 2.6691387
• 摩尔折射率: 110.2432 cm^3
• 极化性: 32.341675 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5