1-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea

• ChemBase ID: 699636
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(c(CNC(=O)NCC=C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)NCC=C)CC
• InChI: InChI=1S/C14H22N4O/c1-4-9-16-14(19)17-11-12-8-7-10-15-13(12)18(5-2)6-3/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H2,16,17,19)
• InChIKey: YHHAXKHFJJRPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• Synonyms: N-allyl-N'-{[2-(diethylamino)-3-pyridinyl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0360327
• LogD (pH = 7.4): 1.7129834
• Log P: 1.737686
• Molar Refractivity: 78.7937 cm^3
• Polarizability: 29.240267 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.27
• LOG S: -3.09
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4