4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 566259
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(c(nc(nc1)c1sccc1)O)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1cccs1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c1-2-12-24(13-6-10-16-8-4-3-5-9-16)21(26)17-15-22-19(23-20(17)25)18-11-7-14-27-18/h3-11,14-15H,2,12-13H2,1H3,(H,22,23,25)/b10-6+
• InChIKey: OJPIDEQGXROIQC-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.664354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.559735
• LogD (pH = 7.4): 5.5595083
• Log P: 5.559738
• 摩尔折射率: 120.3933 cm^3
• 极化性: 41.407536 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7