N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide

• ChemBase ID: 654874
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: c1(c2c(CN(CC2)Cc2ccc(C#CC(O)(C)C)cc2)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H29N3O3/c1-19-24(16-29-26(31)25-5-4-14-33-25)23-11-13-30(18-22(23)15-28-19)17-21-8-6-20(7-9-21)10-12-27(2,3)32/h4-9,14-15,32H,11,13,16-18H2,1-3H3,(H,29,31)
• InChIKey: PAPOUCUKAJRJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide
• Synonyms: N-({7-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6060834
• LogD (pH = 7.4): 2.3712351
• Log P: 2.8553839
• Molar Refractivity: 127.4409 cm^3
• Polarizability: 48.720688 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.36
• LOG S: -6.04
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7