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

• ChemBase编号: 865518
• 分子式: C16H20FN5
• 平均质量: 301.3619032
• 单一同位素质量: 301.17027389
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C16H20FN5/c1-21-9-5-6-12(21)11-22(2)16-19-15(10-18-20-16)13-7-3-4-8-14(13)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3
• InChIKey: JLMSMZGNDSKHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-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): -0.5732311
• LogD (pH = 7.4): 1.10062
• Log P: 2.516782
• 摩尔折射率: 87.1711 cm^3
• 极化性: 33.091747 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.88
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4