3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea

• ChemBase ID: 590391
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)Nc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O/c1-14-3-5-16(6-4-14)21-18(24)20-11-15-7-9-23(12-15)13-17-19-8-10-22(17)2/h3-6,8,10,15H,7,9,11-13H2,1-2H3,(H2,20,21,24)
• InChIKey: SPNNJEAIXVFBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea
• IUPAC Traditional name: 3-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea
• Synonyms: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-N'-(4-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10815533
• LogD (pH = 7.4): 1.3409022
• Log P: 1.6017487
• Molar Refractivity: 96.896 cm^3
• Polarizability: 36.279427 Å^3
• Polar Surface Area: 62.19 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: 1.79
• LOG S: -3.12
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5