2-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 361066
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1[nH]c(cc1CNC(=O)c1cnc(nc1)CC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C13H17N5O2/c1-3-12-14-5-9(6-15-12)13(19)16-7-10-4-11(8-20-2)18-17-10/h4-6H,3,7-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: SQUVZXGCRLDSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.75387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.096667655
• LogD (pH = 7.4): 0.09669934
• Log P: 0.0967186
• 摩尔折射率: 75.1711 cm^3
• 极化性: 27.646986 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.17
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6