5-(3-fluoro-4-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 424006
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCc1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCc1cccc(n1)C
• InChI: InChI=1S/C17H16FN5O/c1-11-4-3-5-13(21-11)9-19-17-22-15(10-20-23-17)12-6-7-16(24-2)14(18)8-12/h3-8,10H,9H2,1-2H3,(H,19,22,23)
• InChIKey: IBNGGXWVNKVWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-fluoro-4-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.9554845
• LogD (pH = 7.4): 1.9592195
• Log P: 1.9592787
• 摩尔折射率: 90.6942 cm^3
• 极化性: 34.21891 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.964375
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 2.44
• LOG S: -4.24
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5