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

• ChemBase ID: 318961
• Molecular Formular: C27H27N5O2S
• Molecular Mass: 485.60058
• Monoisotopic Mass: 485.18854613
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c(c(CNC(=O)c4cscc4)c(nc3)C)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C27H27N5O2S/c1-17-11-18(2)32(30-17)23-6-4-5-20(12-23)27(34)31-9-7-24-22(15-31)13-28-19(3)25(24)14-29-26(33)21-8-10-35-16-21/h4-6,8,10-13,16H,7,9,14-15H2,1-3H3,(H,29,33)
• InChIKey: JTZBHCOHRGLPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.77317
• LogD (pH = 7.4): 2.9425895
• Log P: 2.9452791
• Molar Refractivity: 139.083 cm^3
• Polarizability: 51.941364 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: -7.93
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5