N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 440934
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: s1c(C(=O)NCc2c3c(cnc2C)CNCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-15(14-6-7-20-9-13(14)10-21-12)11-22-19(23)18-5-4-17(25-18)16-3-2-8-24-16/h4-5,10,16,20H,2-3,6-9,11H2,1H3,(H,22,23)
• InChIKey: WDQOXLILYOCYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3582103
• LogD (pH = 7.4): 0.17403233
• Log P: 1.6706325
• Molar Refractivity: 99.0902 cm^3
• Polarizability: 37.708145 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -1.27
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4