N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanesulfonamide

• ChemBase编号: 405719
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C)C1CC1
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C17H28N4O2S/c1-12-16(13(2)20-24(22,23)15-9-10-15)11-18-17(19-12)21(3)14-7-5-4-6-8-14/h11,13-15,20H,4-10H2,1-3H3
• InChIKey: AOQLNOJRRZNAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanesulfonamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanesulfonamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.985061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3847964
• LogD (pH = 7.4): 2.3931687
• Log P: 2.3933778
• 摩尔折射率: 96.0984 cm^3
• 极化性: 37.408928 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5