4-({[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 519777
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)CC(C1)CNc1nc(c2ccc(cc2)C2CCCCC2)cnn1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C23H31N5O2/c1-30-12-11-28-16-17(13-22(28)29)14-24-23-26-21(15-25-27-23)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-10,15,17-18H,2-6,11-14,16H2,1H3,(H,24,26,27)
• InChIKey: VLILKNKNSFNLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-({[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.75528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4549623
• LogD (pH = 7.4): 2.4551117
• Log P: 2.455114
• 摩尔折射率: 119.9195 cm^3
• 极化性: 45.893417 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.92
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7