N-propyl-5-(pyrimidin-5-yl)thiophene-2-carboxamide

• ChemBase编号: 583904
• 分子式: C12H13N3OS
• 平均质量: 247.31612
• 单一同位素质量: 247.07793305
• SMILES: s1c(ccc1C(=O)NCCC)c1cncnc1
• Canonical SMILES: CCCNC(=O)c1ccc(s1)c1cncnc1
• InChI: InChI=1S/C12H13N3OS/c1-2-5-15-12(16)11-4-3-10(17-11)9-6-13-8-14-7-9/h3-4,6-8H,2,5H2,1H3,(H,15,16)
• InChIKey: KVPGJMLECRHTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-(pyrimidin-5-yl)thiophene-2-carboxamide
• IUPAC传统名: N-propyl-5-(pyrimidin-5-yl)thiophene-2-carboxamide
• 别名: N-propyl-5-pyrimidin-5-ylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.259714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5601838
• LogD (pH = 7.4): 1.5601948
• Log P: 1.560195
• 摩尔折射率: 67.7802 cm^3
• 极化性: 26.52579 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.27
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4