3-(2-fluoropyridin-3-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 560655
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2c(nccc2)F)CCC1
• Canonical SMILES: O=C(Nc1cccnc1F)NC1CCCN(C1)c1nccnc1
• InChI: InChI=1S/C15H17FN6O/c16-14-12(4-1-5-19-14)21-15(23)20-11-3-2-8-22(10-11)13-9-17-6-7-18-13/h1,4-7,9,11H,2-3,8,10H2,(H2,20,21,23)
• InChIKey: VKCQHQBROALGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoropyridin-3-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-fluoropyridin-3-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-(2-fluoropyridin-3-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.782236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9543767
• LogD (pH = 7.4): 0.9543164
• Log P: 0.9544888
• 摩尔折射率: 85.2971 cm^3
• 极化性: 30.769604 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.14
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3