5-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 722128
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H15N5O2S/c1-9(2)12-6-11(20-22-12)14(21)18-7-10-8-23-15(19-10)13-16-4-3-5-17-13/h3-6,8-9H,7H2,1-2H3,(H,18,21)
• InChIKey: CCQVXAJKPAIAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.182293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.155792
• LogD (pH = 7.4): 2.1557856
• Log P: 2.1557922
• 摩尔折射率: 106.588 cm^3
• 极化性: 31.753706 Å^3
• 极化表面积: 93.8 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: 0.99
• LOG S: -2.45
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5