1-(2,6-dimethylpyridin-3-yl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 489484
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1[nH]c(cc1CNC(=O)Nc1c(nc(cc1)C)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C14H19N5O2/c1-9-4-5-13(10(2)16-9)17-14(20)15-7-11-6-12(8-21-3)19-18-11/h4-6H,7-8H2,1-3H3,(H,18,19)(H2,15,17,20)
• InChIKey: KEWWSJDHXHPRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.723577
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41519532
• LogD (pH = 7.4): 0.041353982
• Log P: 0.052061487
• 摩尔折射率: 80.7429 cm^3
• 极化性: 29.778593 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 0.68
• LOG S: -1.89
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5