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

• ChemBase编号: 690158
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(c(cn1)C(NC(=O)CO)C)C)N(C1CCCCC1)C
• Canonical SMILES: OCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(18-15(22)10-21)14-9-17-16(19-12(14)2)20(3)13-7-5-4-6-8-13/h9,11,13,21H,4-8,10H2,1-3H3,(H,18,22)
• InChIKey: XMXDRDMHKBOZNS-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)-2-hydroxyacetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-hydroxyacetamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.182921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3024464
• LogD (pH = 7.4): 1.3110367
• Log P: 1.311148
• 摩尔折射率: 86.7408 cm^3
• 极化性: 32.809227 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.27
• LOG S: -3.37
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5