1-[(1S)-1-cyclohexylethyl]-3-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]urea

• ChemBase ID: 476597
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1c(=O)[nH]cnc1CNC(=O)N[C@H](C1CCCCC1)C
• Canonical SMILES: O=C(N[C@H](C1CCCCC1)C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H22N4O2/c1-10(11-5-3-2-4-6-11)18-14(20)15-8-12-7-13(19)17-9-16-12/h7,9-11H,2-6,8H2,1H3,(H2,15,18,20)(H,16,17,19)/t10-/m0/s1
• InChIKey: ABUYOBPIFBWBPD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-cyclohexylethyl]-3-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]urea
• IUPAC Traditional name: 1-[(1S)-1-cyclohexylethyl]-3-[(6-oxo-1H-pyrimidin-4-yl)methyl]urea
• Synonyms: N-[(1S)-1-cyclohexylethyl]-N'-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422291
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.73024243
• LogD (pH = 7.4): 0.72669715
• Log P: 0.7303337
• Molar Refractivity: 77.0605 cm^3
• Polarizability: 29.124542 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.75
• LOG S: -1.87
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4