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

• ChemBase编号: 606016
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N5O2/c1-11(2)14-9-13(20-23-14)15(22)19-12-5-3-8-21(10-12)16-17-6-4-7-18-16/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H,19,22)
• InChIKey: FYZYWCNQOBFBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.503755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0134482
• LogD (pH = 7.4): 2.015589
• Log P: 2.0156193
• 摩尔折射率: 87.5875 cm^3
• 极化性: 32.073772 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: 1.45
• LOG S: -2.74
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4