1-(6-cyanopyridin-3-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase ID: 529596
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cnc(C#N)cc1)CC(C)C
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C13H18N4O3S/c1-10(2)9-21(19,20)6-5-15-13(18)17-12-4-3-11(7-14)16-8-12/h3-4,8,10H,5-6,9H2,1-2H3,(H2,15,17,18)
• InChIKey: PTYTVITWFNFOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyanopyridin-3-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(6-cyanopyridin-3-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• Synonyms: N-(6-cyanopyridin-3-yl)-N'-[2-(isobutylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.140044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20154397
• LogD (pH = 7.4): 0.2015382
• Log P: 0.20154573
• Molar Refractivity: 79.4157 cm^3
• Polarizability: 30.738724 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.55
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 6