N-cyclohexyl-3-{[(isoquinolin-5-yl)carbamoyl]amino}propanamide

• ChemBase ID: 749308
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c24-18(22-15-6-2-1-3-7-15)10-12-21-19(25)23-17-8-4-5-14-13-20-11-9-16(14)17/h4-5,8-9,11,13,15H,1-3,6-7,10,12H2,(H,22,24)(H2,21,23,25)
• InChIKey: IXSFBFCIXDOMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[(isoquinolin-5-yl)carbamoyl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[(isoquinolin-5-yl)carbamoyl]amino}propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-[(isoquinolin-5-ylamino)carbonyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878241
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7465472
• LogD (pH = 7.4): 1.8031061
• Log P: 1.8038911
• Molar Refractivity: 97.3048 cm^3
• Polarizability: 38.164818 Å^3
• Polar Surface Area: 83.12 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: 1.95
• LOG S: -3.35
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5