5-(methoxymethyl)-N-({3-methyl-7-[3-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 399883
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H27N5O4/c1-18-24(15-29-26(33)25-8-7-22(36-25)17-35-2)23-9-12-31(16-20(23)14-28-18)27(34)19-5-3-6-21(13-19)32-11-4-10-30-32/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,29,33)
• InChIKey: XAHLGSUDWCJXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-({3-methyl-7-[3-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-({3-methyl-7-[3-(pyrazol-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-({3-methyl-7-[3-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5190797
• LogD (pH = 7.4): 1.6872563
• Log P: 1.6899301
• Molar Refractivity: 136.0715 cm^3
• Polarizability: 51.010487 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.2
• LOG S: -6.58
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 6