6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 632190
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNCC1(O)CNCCOC1
• Canonical SMILES: Cc1ncc2c(c1CNCC1(O)CNCCOC1)CCNC2
• InChI: InChI=1S/C16H26N4O2/c1-12-15(14-2-3-17-6-13(14)7-20-12)8-19-10-16(21)9-18-4-5-22-11-16/h7,17-19,21H,2-6,8-11H2,1H3
• InChIKey: FUIIWPGAGVBNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301386
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -9.116916
• LogD (pH = 7.4): -4.936555
• Log P: -1.2459403
• Molar Refractivity: 85.9492 cm^3
• Polarizability: 33.956898 Å^3
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.44
• LOG S: 0.51
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 4