1-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase ID: 369617
• Molecular Formular: C15H23ClN4O
• Molecular Mass: 310.82232
• Monoisotopic Mass: 310.15603906
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-11(2)19-15(21)18-8-13-5-6-20(10-13)9-12-3-4-14(16)17-7-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H2,18,19,21)
• InChIKey: PEDDTYLQDCERAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• Synonyms: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.646293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78788906
• LogD (pH = 7.4): 0.87677693
• Log P: 1.2723187
• Molar Refractivity: 85.9945 cm^3
• Polarizability: 32.92351 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.24
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5