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

• ChemBase ID: 321115
• Molecular Formular: C27H27N5O2S
• Molecular Mass: 485.60058
• Monoisotopic Mass: 485.18854613
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C27H27N5O2S/c1-17-13-18(2)32(30-17)22-8-6-20(7-9-22)27(34)31-11-10-23-21(16-31)14-28-19(3)24(23)15-29-26(33)25-5-4-12-35-25/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,29,33)
• InChIKey: FFRYKCMVAWLYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9056096
• LogD (pH = 7.4): 3.075029
• Log P: 3.0777185
• Molar Refractivity: 138.8671 cm^3
• Polarizability: 51.94653 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -7.87
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5