3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol

• ChemBase ID: 823289
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1c(N2CC(NCC2)c2ccccc2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: Cc1nc(Nc2cccc(c2)O)nc(c1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-15-12-20(25-21(23-15)24-17-8-5-9-18(27)13-17)26-11-10-22-19(14-26)16-6-3-2-4-7-16/h2-9,12-13,19,22,27H,10-11,14H2,1H3,(H,23,24,25)
• InChIKey: JHFFNWWUOCJCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol
• IUPAC Traditional name: 3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol
• Synonyms: 3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.660406
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.12841246
• LogD (pH = 7.4): 2.7775578
• Log P: 3.741871
• Molar Refractivity: 107.5072 cm^3
• Polarizability: 40.531082 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.46
• LOG S: -3.39
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4