N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 742611
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2noc(c2)C(C)C)nc(n1)C
• InChI: InChI=1S/C14H18N4O3/c1-8(2)12-7-11(18-21-12)14(20)15-5-4-10-6-13(19)17-9(3)16-10/h6-8H,4-5H2,1-3H3,(H,15,20)(H,16,17,19)
• InChIKey: BASNHGZACNVMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.860223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8715804
• LogD (pH = 7.4): 1.8715788
• Log P: 1.8715935
• 摩尔折射率: 77.6213 cm^3
• 极化性: 28.544487 Å^3
• 极化表面积: 101.14 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: 2
• Log P: -0.98
• LOG S: -1.79
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5