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

• ChemBase ID: 753495
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)Nc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O/c1-13-3-5-16(6-4-13)22-18(24)20-9-15-7-8-23(11-15)12-17-10-19-14(2)21-17/h3-6,10,15H,7-9,11-12H2,1-2H3,(H,19,21)(H2,20,22,24)
• InChIKey: RYWKLQOOASUWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.33037
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5776173
• LogD (pH = 7.4): 1.0005856
• Log P: 1.5094428
• Molar Refractivity: 96.5908 cm^3
• Polarizability: 36.28213 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -2.31
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5