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

• ChemBase编号: 717732
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(nc(c(cn1)C(NS(=O)(=O)CC=C)C)C)N(C1CCCCC1)C
• Canonical SMILES: C=CCS(=O)(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C17H28N4O2S/c1-5-11-24(22,23)20-14(3)16-12-18-17(19-13(16)2)21(4)15-9-7-6-8-10-15/h5,12,14-15,20H,1,6-11H2,2-4H3
• InChIKey: HPDCCSKWDFUEAM-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)prop-2-ene-1-sulfonamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)prop-2-ene-1-sulfonamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-2-propene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.955263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4982924
• LogD (pH = 7.4): 2.5066576
• Log P: 2.5068738
• 摩尔折射率: 97.9261 cm^3
• 极化性: 37.88611 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.83
• LOG S: -4.65
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6