N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 332770
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN5/c1-24(2)18(10-6-3-7-11-18)13-20-17-22-16(12-21-23-17)14-8-4-5-9-15(14)19/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H,20,22,23)
• InChIKey: NHAXVLYVKFNBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.246452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2604943
• LogD (pH = 7.4): 0.9774231
• Log P: 3.138991
• 摩尔折射率: 96.6289 cm^3
• 极化性: 36.77647 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 4.31
• LOG S: -3.54
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4