5,7-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 618113
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C21H32N6/c1-16-13-17(2)25-20-18(16)19(23-15-24-20)22-14-21(7-5-4-6-8-21)27-11-9-26(3)10-12-27/h13,15H,4-12,14H2,1-3H3,(H,22,23,24,25)
• InChIKey: FACGQYDYKITBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,7-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 5,7-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.901741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35422823
• LogD (pH = 7.4): 1.2550461
• Log P: 2.8332253
• Molar Refractivity: 113.3294 cm^3
• Polarizability: 42.857063 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -2.66
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4