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

• ChemBase编号: 588469
• 分子式: C17H16FN5
• 平均质量: 309.3408432
• 单一同位素质量: 309.13897376
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1F)CCc1ccccn1
• InChI: InChI=1S/C17H16FN5/c1-23(11-9-13-6-4-5-10-19-13)17-21-16(12-20-22-17)14-7-2-3-8-15(14)18/h2-8,10,12H,9,11H2,1H3
• InChIKey: TWCACRDICIMJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[2-(2-pyridinyl)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): 2.6119034
• LogD (pH = 7.4): 2.8535962
• Log P: 2.8578584
• 摩尔折射率: 88.5737 cm^3
• 极化性: 33.546337 Å^3
• 极化表面积: 54.8 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: 2.66
• LOG S: -3.9
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5