5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 540014
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCC1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCC1CCOCC1
• InChI: InChI=1S/C16H19FN4O2/c1-22-15-3-2-12(8-13(15)17)14-10-19-21-16(20-14)18-9-11-4-6-23-7-5-11/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,20,21)
• InChIKey: XSAFBBFFIFJHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(3-fluoro-4-methoxyphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.8003025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6612918
• LogD (pH = 7.4): 1.6614211
• Log P: 1.6614228
• 摩尔折射率: 87.4627 cm^3
• 极化性: 32.949245 Å^3
• 极化表面积: 69.16 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: 2.24
• LOG S: -3.58
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 4