N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide

• ChemBase编号: 413711
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(=O)n(CC(=O)N(Cc2cc(n[nH]2)c2sccc2)C)cccn1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)Cn1cccnc1=O
• InChI: InChI=1S/C15H15N5O2S/c1-19(14(21)10-20-6-3-5-16-15(20)22)9-11-8-12(18-17-11)13-4-2-7-23-13/h2-8H,9-10H2,1H3,(H,17,18)
• InChIKey: GUUWILATPPBRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyrimidin-1-yl)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}acetamide
• 别名: N-methyl-2-(2-oxopyrimidin-1(2H)-yl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.684231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4545168
• LogD (pH = 7.4): 0.45454186
• Log P: 0.4545444
• 摩尔折射率: 87.5073 cm^3
• 极化性: 33.67897 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.05
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5