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

• ChemBase编号: 685855
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-14-20-11(2)15(24-14)16(22)17-9-12-8-13(19-10-18-12)21-4-6-23-7-5-21/h8,10H,3-7,9H2,1-2H3,(H,17,22)
• InChIKey: AHQCMCLJBNANRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.765614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2058972
• LogD (pH = 7.4): 0.23053727
• Log P: 0.23086102
• 摩尔折射率: 88.8504 cm^3
• 极化性: 32.722576 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.0
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5