5-{[4-(isoquinolin-1-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 554179
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(N2CCN(Cc3cnc(nc3)NCCC)CC2)c2c(ccn1)cccc2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H26N6/c1-2-8-23-21-24-14-17(15-25-21)16-26-10-12-27(13-11-26)20-19-6-4-3-5-18(19)7-9-22-20/h3-7,9,14-15H,2,8,10-13,16H2,1H3,(H,23,24,25)
• InChIKey: PDIURNIFLXAJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(isoquinolin-1-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(isoquinolin-1-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-[(4-isoquinolin-1-ylpiperazin-1-yl)methyl]-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4086547
• LogD (pH = 7.4): 3.0009682
• Log P: 3.1265283
• Molar Refractivity: 111.8328 cm^3
• Polarizability: 42.57856 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.36
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6