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

• ChemBase编号: 520001
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N(CCC1OCCCC1)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C17H21FN4O/c1-22(9-8-15-7-2-3-10-23-15)17-20-16(12-19-21-17)13-5-4-6-14(18)11-13/h4-6,11-12,15H,2-3,7-10H2,1H3
• InChIKey: NMOIBNXWRRGKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-fluorophenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9556055
• LogD (pH = 7.4): 2.9556894
• Log P: 2.9556904
• 摩尔折射率: 89.6619 cm^3
• 极化性: 34.096237 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.06
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5