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

• ChemBase编号: 668450
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(c(cn1)C(NC(=O)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C16H26N4O/c1-11(18-13(3)21)15-10-17-16(19-12(15)2)20(4)14-8-6-5-7-9-14/h10-11,14H,5-9H2,1-4H3,(H,18,21)
• InChIKey: UVCDOKRHMQONIF-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)acetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.319315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1196942
• LogD (pH = 7.4): 2.1282854
• Log P: 2.128396
• 摩尔折射率: 85.0386 cm^3
• 极化性: 32.17459 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4