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

• ChemBase ID: 448063
• Molecular Formular: C25H29N5O2S
• Molecular Mass: 463.59506
• Monoisotopic Mass: 463.20419619
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ccccc4)c(nc3)C)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C25H29N5O2S/c1-16(2)22-11-23(29-28-22)25(32)30-10-9-20-18(14-30)12-26-17(3)21(20)13-27-24(31)15-33-19-7-5-4-6-8-19/h4-8,11-12,16H,9-10,13-15H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: HMSPQPUYZSBEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{[7-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-({7-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.717359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.313511
• LogD (pH = 7.4): 2.4797385
• Log P: 2.4844482
• Molar Refractivity: 132.967 cm^3
• Polarizability: 50.042503 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -6.34
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6