5-(2-fluorophenyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 857348
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H28FN5O/c22-18-8-4-3-7-17(18)19-15-24-26-20(25-19)23-16-21(9-5-1-2-6-10-21)27-11-13-28-14-12-27/h3-4,7-8,15H,1-2,5-6,9-14,16H2,(H,23,25,26)
• InChIKey: CEXOGXHSZDMURL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.8442307
• Log P: 3.3650594
• 摩尔折射率: 110.3044 cm^3
• 极化性: 42.26475 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.236383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1217837

Provided by Chembridge

• Log P: 4.79
• LOG S: -3.48
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1