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

• ChemBase编号: 371163
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C21H28FN5O/c1-26(16-21(9-3-2-4-10-21)27-11-13-28-14-12-27)20-24-19(15-23-25-20)17-5-7-18(22)8-6-17/h5-8,15H,2-4,9-14,16H2,1H3
• InChIKey: IGTWAZLAOSESEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3522892
• LogD (pH = 7.4): 3.0640502
• Log P: 3.5557563
• 摩尔折射率: 109.9382 cm^3
• 极化性: 42.256165 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.63
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5