1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 633013
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCc1nccnc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1cnccn1
• InChI: InChI=1S/C21H32N4O3/c1-16(2)25(3)14-19(26)15-28-21-11-17(5-6-20(21)27-4)12-22-8-7-18-13-23-9-10-24-18/h5-6,9-11,13,16,19,22,26H,7-8,12,14-15H2,1-4H3
• InChIKey: KBSVRAOHJLNRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.4377055
• LogD (pH = 7.4): -2.661353
• Log P: 0.98555756
• Molar Refractivity: 109.8574 cm^3
• Polarizability: 43.33163 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.92
• LOG S: -1.97
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 10