1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase ID: 367880
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: n1c(CCNCc2cc(OCC(CN3CCN(CCC3)C)O)c(cc2)OC)cccc1C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCCc1cccc(n1)C
• InChI: InChI=1S/C25H38N4O3/c1-20-6-4-7-22(27-20)10-11-26-17-21-8-9-24(31-3)25(16-21)32-19-23(30)18-29-13-5-12-28(2)14-15-29/h4,6-9,16,23,26,30H,5,10-15,17-19H2,1-3H3
• InChIKey: QHHVGGXFTFWWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078864
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.0936728
• LogD (pH = 7.4): -2.1741288
• Log P: 1.4682965
• Molar Refractivity: 128.3539 cm^3
• Polarizability: 50.47654 Å^3
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.16
• LOG S: -2.21
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 10