N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 545691
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C17H17N5O3/c1-22(9-12-7-19-17(18)20-8-12)16(23)14-10-25-15(21-14)11-24-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H2,18,19,20)
• InChIKey: LEYGAGHKINWZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.580029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88738227
• LogD (pH = 7.4): 0.88974094
• Log P: 0.8897711
• 摩尔折射率: 91.5933 cm^3
• 极化性: 33.937702 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.1
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6