6-methoxy-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 446219
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(c(cn[nH]1)CNc1ncnc(c1)OC)c1sccc1
• Canonical SMILES: COc1ncnc(c1)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C13H13N5OS/c1-19-12-5-11(15-8-16-12)14-6-9-7-17-18-13(9)10-3-2-4-20-10/h2-5,7-8H,6H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: MHNLPKKBBJJAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.5629835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8399246
• LogD (pH = 7.4): 1.922677
• Log P: 1.926789
• 摩尔折射率: 80.2099 cm^3
• 极化性: 30.043837 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 2.71
• LOG S: -3.61
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5