3-ethyl-5-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 406185
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-13-14(11(2)23-20-13)15(22)19-12-6-4-9-21(10-12)16-17-7-5-8-18-16/h5,7-8,12H,3-4,6,9-10H2,1-2H3,(H,19,22)
• InChIKey: BYARFUYKPNRUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.420624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5720017
• LogD (pH = 7.4): 1.574152
• Log P: 1.5741799
• 摩尔折射率: 88.1823 cm^3
• 极化性: 31.99416 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.32
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3