1-[2-methoxy-4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 841735
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1cnccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2cccnc2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-8-7-19(12-22(21)27-4)14-24-11-9-18-6-5-10-23-13-18/h5-8,10,12-13,17,20,24,26H,9,11,14-16H2,1-4H3
• InChIKey: JNGYUUWIUTYUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.312669
• LogD (pH = 7.4): -1.7377969
• Log P: 2.1734066
• Molar Refractivity: 112.5921 cm^3
• Polarizability: 44.22919 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -2.37
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10