N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 828649
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: n1c(nncc1c1ccc(cc1)F)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H17FN6/c1-11-9-12(2)22-16(21-11)7-8-19-17-23-15(10-20-24-17)13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,19,23,24)
• InChIKey: LXPCVKBFOHCHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.67586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0848525
• LogD (pH = 7.4): 2.0964942
• Log P: 2.0966449
• 摩尔折射率: 92.376 cm^3
• 极化性: 34.337902 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.77
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5