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

• ChemBase ID: 773554
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cnccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccnc1)CCNC2
• InChI: InChI=1S/C16H18N4O/c1-11-15(14-4-6-18-8-13(14)9-19-11)10-20-16(21)12-3-2-5-17-7-12/h2-3,5,7,9,18H,4,6,8,10H2,1H3,(H,20,21)
• InChIKey: PCGQWQJDDVETHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9676259
• LogD (pH = 7.4): -1.4303669
• Log P: 0.06629794
• Molar Refractivity: 81.481 cm^3
• Polarizability: 30.799568 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -1.47
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3