1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 530823
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: n1n(cc(c1)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1cnn(c1)C
• InChI: InChI=1S/C25H34N4O3/c1-28(16-20-7-5-4-6-8-20)18-23(30)19-32-25-13-21(9-10-24(25)31-3)14-26-12-11-22-15-27-29(2)17-22/h4-10,13,15,17,23,26,30H,11-12,14,16,18-19H2,1-3H3
• InChIKey: DQBNKCOBUYZTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3162913
• LogD (pH = 7.4): -0.45195827
• Log P: 2.7700293
• Molar Refractivity: 139.0976 cm^3
• Polarizability: 49.604942 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.28
• LOG S: -3.46
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 12