N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 536551
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(ncoc1C)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2ncoc2C)cc(n1)C
• InChI: InChI=1S/C16H23N5O2/c1-4-5-6-13-20-11(2)9-14(21-13)17-7-8-18-16(22)15-12(3)23-10-19-15/h9-10H,4-8H2,1-3H3,(H,18,22)(H,17,20,21)
• InChIKey: QAPWGEANDNMTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2392025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37535226
• LogD (pH = 7.4): 1.6294733
• Log P: 1.7497896
• 摩尔折射率: 89.8256 cm^3
• 极化性: 32.635002 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.13
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8