1-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 448095
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCc2nccnc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCc1cnccn1
• InChI: InChI=1S/C25H30N4O2/c30-24(18-29-13-9-21-5-1-2-6-22(21)17-29)19-31-25-7-3-4-20(14-25)15-26-10-8-23-16-27-11-12-28-23/h1-7,11-12,14,16,24,26,30H,8-10,13,15,17-19H2
• InChIKey: YFCDBIKYSGTYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5925663
• LogD (pH = 7.4): -0.54575527
• Log P: 2.1342075
• Molar Refractivity: 122.149 cm^3
• Polarizability: 47.767387 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -3.3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 10