3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase ID: 588268
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C21H30N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h3-5,7-8,11-12,18H,6,9-10,13-16H2,1-2H3,(H2,22,23,26)
• InChIKey: ABTDZJUDPLNEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrol-1-yl)phenyl]urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.606745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69699174
• LogD (pH = 7.4): 0.63025236
• Log P: 2.673406
• Molar Refractivity: 120.7662 cm^3
• Polarizability: 42.314438 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -4.54
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 8