3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(isoquinolin-5-yl)urea

• ChemBase ID: 391357
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(26-22-8-4-7-20-15-24-12-10-21(20)22)25-13-9-19-11-14-27(17-19)16-18-5-2-1-3-6-18/h1-8,10,12,15,19H,9,11,13-14,16-17H2,(H2,25,26,28)
• InChIKey: FNXWUIROLHYJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(isoquinolin-5-yl)urea
• IUPAC Traditional name: 3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(isoquinolin-5-yl)urea
• Synonyms: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-N'-isoquinolin-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.881874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3630739
• LogD (pH = 7.4): 0.96175236
• Log P: 3.0847712
• Molar Refractivity: 113.6694 cm^3
• Polarizability: 44.446632 Å^3
• Polar Surface Area: 57.26 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: 2.94
• LOG S: -4.44
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6