N-cyclohexyl-5-(1-{[ethyl(methyl)sulfamoyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 623607
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C)C
• InChI: InChI=1S/C17H31N5O2S/c1-6-21(4)25(23,24)20-14(3)16-12-18-17(19-13(16)2)22(5)15-10-8-7-9-11-15/h12,14-15,20H,6-11H2,1-5H3
• InChIKey: MCCSHULEJQWGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(1-{[ethyl(methyl)sulfamoyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-5-(1-{[ethyl(methyl)sulfamoyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• 别名: N'-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.052092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9629644
• LogD (pH = 7.4): 1.9713457
• Log P: 1.9715406
• 摩尔折射率: 101.9563 cm^3
• 极化性: 39.65944 Å^3

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.34