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

• ChemBase编号: 318026
• 分子式: C16H15FN6
• 平均质量: 310.3289032
• 单一同位素质量: 310.13422273
• SMILES: n1c(nncc1c1c(F)cccc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C16H15FN6/c1-10-7-11(2)21-15(20-10)9-18-16-22-14(8-19-23-16)12-5-3-4-6-13(12)17/h3-8H,9H2,1-2H3,(H,18,22,23)
• InChIKey: WBAWKRHQLJBQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.931511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9058329
• LogD (pH = 7.4): 1.9057406
• Log P: 1.9058645
• 摩尔折射率: 87.6766 cm^3
• 极化性: 32.581116 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.7
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4