3-(6-cyanopyridin-3-yl)-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase ID: 321416
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: C(=O)(Nc1cnc(C#N)cc1)NCCCN1CCOCC1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C14H19N5O2/c15-10-12-2-3-13(11-17-12)18-14(20)16-4-1-5-19-6-8-21-9-7-19/h2-3,11H,1,4-9H2,(H2,16,18,20)
• InChIKey: BJXOMDBSUJBTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-cyanopyridin-3-yl)-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC Traditional name: 3-(6-cyanopyridin-3-yl)-1-[3-(morpholin-4-yl)propyl]urea
• Synonyms: N-(6-cyanopyridin-3-yl)-N'-(3-morpholin-4-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.145468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4916489
• LogD (pH = 7.4): -0.1507579
• Log P: -0.014535388
• Molar Refractivity: 79.6461 cm^3
• Polarizability: 29.852306 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -1.92
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 5