1-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 373775
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H33N5O2/c1-23-8-10-26(11-9-23)16-20(27)17-28-21-6-4-18(5-7-21)13-24(2)14-19-12-22-25(3)15-19/h4-7,12,15,20,27H,8-11,13-14,16-17H2,1-3H3
• InChIKey: FBNRGLODUYGBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7346952
• LogD (pH = 7.4): -0.2289588
• Log P: 1.1447337
• Molar Refractivity: 124.6116 cm^3
• Polarizability: 43.889412 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.15
• LOG S: -0.52
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 9