3-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase ID: 636307
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NCCCN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H29N5O/c1-17-18(7-5-8-19(17)25-11-3-4-12-25)22-20(26)21-9-6-10-24-15-13-23(2)14-16-24/h3-5,7-8,11-12H,6,9-10,13-16H2,1-2H3,(H2,21,22,26)
• InChIKey: CPJMJGIFDDPLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 3-[2-methyl-3-(pyrrol-1-yl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• Synonyms: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36471802
• LogD (pH = 7.4): 1.389604
• Log P: 2.5017505
• Molar Refractivity: 118.2226 cm^3
• Polarizability: 41.318233 Å^3
• Polar Surface Area: 52.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.61
• Polar Surface Area: 52.54 Å^2
• Rotatable Bonds: 6