5-acetyl-N-{[3-methyl-7-(5-methyl-1H-pyrazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 331256
• Molecular Formular: C22H23N5O3S
• Molecular Mass: 437.51472
• Monoisotopic Mass: 437.15216062
• SMILES: c1(n[nH]c(c1)C)C(=O)N1Cc2c(c(CNC(=O)c3cc(sc3)C(=O)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1csc(c1)C(=O)C)CCN(C2)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H23N5O3S/c1-12-6-19(26-25-12)22(30)27-5-4-17-16(10-27)8-23-13(2)18(17)9-24-21(29)15-7-20(14(3)28)31-11-15/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: XVWFYELHKFXTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{[3-methyl-7-(5-methyl-1H-pyrazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{[3-methyl-7-(5-methyl-1H-pyrazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-({3-methyl-7-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9374113
• LogD (pH = 7.4): 1.105398
• Log P: 1.1082116
• Molar Refractivity: 119.6321 cm^3
• Polarizability: 43.748005 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -6.15
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5