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

• ChemBase编号: 454601
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)NC(Cc1ncccc1C)C
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C19H20FN5O/c1-12-5-4-8-21-16(12)9-13(2)23-19-24-17(11-22-25-19)14-6-7-18(26-3)15(20)10-14/h4-8,10-11,13H,9H2,1-3H3,(H,23,24,25)
• InChIKey: ZIXGXKDLGOEHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5184138
• LogD (pH = 7.4): 2.9833155
• Log P: 2.9949176
• 摩尔折射率: 100.2621 cm^3
• 极化性: 37.824047 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.89
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5