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

• ChemBase ID: 666901
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N3O3/c1-10-14(13-4-5-17-6-11(13)7-18-10)8-19-16(21)15-3-2-12(9-20)22-15/h2-3,7,17,20H,4-6,8-9H2,1H3,(H,19,21)
• InChIKey: WNZLTFBIXPURHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide
• Synonyms: 5-(hydroxymethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.959149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.531972
• LogD (pH = 7.4): -1.9997282
• Log P: -0.5031316
• Molar Refractivity: 82.7222 cm^3
• Polarizability: 31.055449 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.82
• LOG S: -0.71
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4