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

• ChemBase编号: 419466
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N(CCN1CCOCC1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc(cc1)C1CCCCC1)CCN1CCOCC1
• InChI: InChI=1S/C22H31N5O/c1-26(11-12-27-13-15-28-16-14-27)22-24-21(17-23-25-22)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-16H2,1H3
• InChIKey: AWKDAFRFPAMEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-methyl-N-[2-(4-morpholinyl)ethyl]-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): 2.7748663
• LogD (pH = 7.4): 3.7547355
• Log P: 3.8050044
• 摩尔折射率: 115.0096 cm^3
• 极化性: 44.387444 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.48
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6