1-(6-cyanopyridin-3-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 749660
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1c(noc1C(C)C)CN(C(=O)Nc1cnc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H16N6O2/c1-9(2)13-18-12(19-22-13)8-20(3)14(21)17-11-5-4-10(6-15)16-7-11/h4-5,7,9H,8H2,1-3H3,(H,17,21)
• InChIKey: WREUOURRNRMVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• 别名: N'-(6-cyanopyridin-3-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.9993105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9212464
• LogD (pH = 7.4): 1.9212377
• Log P: 1.9212482
• 摩尔折射率: 80.9653 cm^3
• 极化性: 29.356068 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.4
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4