6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 865405
• Molecular Formular: C16H25N9
• Molecular Mass: 343.43
• Monoisotopic Mass: 343.22329185
• SMILES: n1c(N2CCN(Cc3cnc(nc3)NCCC)CC2)cc(nc1N)N
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C16H25N9/c1-2-3-19-16-20-9-12(10-21-16)11-24-4-6-25(7-5-24)14-8-13(17)22-15(18)23-14/h8-10H,2-7,11H2,1H3,(H,19,20,21)(H4,17,18,22,23)
• InChIKey: CFKJVMBSRDKSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• Synonyms: 6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.845788
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.323808
• LogD (pH = 7.4): 0.8698236
• Log P: 1.0466053
• Molar Refractivity: 103.8641 cm^3
• Polarizability: 36.43726 Å^3
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -2.27
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 6