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

• ChemBase编号: 338593
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C)N(C)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-12-15(13(2)19-24(22,23)20(3)4)11-17-16(18-12)21(5)14-9-7-6-8-10-14/h11,13-14,19H,6-10H2,1-5H3
• InChIKey: HVUGMSHLGAFGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.207164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6061566
• LogD (pH = 7.4): 1.6145635
• Log P: 1.6147326
• 摩尔折射率: 97.2077 cm^3
• 极化性: 37.82272 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.06
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4