3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 357373
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c1(ncn(n1)CC)NC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H22N8O/c1-2-23-11-19-13(21-23)20-15(24)18-9-12-5-3-8-22(10-12)14-16-6-4-7-17-14/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H2,18,20,21,24)
• InChIKey: INFLKWCXECCFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.683949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0511442
• LogD (pH = 7.4): 1.0533309
• Log P: 1.0533806
• 摩尔折射率: 104.5456 cm^3
• 极化性: 33.365795 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.75
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5