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

• ChemBase ID: 605710
• Molecular Formular: C26H27N5O3S
• Molecular Mass: 489.58928
• Monoisotopic Mass: 489.18346075
• SMILES: C1(=O)N(c2ccc(CC(=O)N3Cc4c(c(CNC(=O)c5cscc5)c(nc4)C)CC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C26H27N5O3S/c1-17-23(14-29-25(33)19-7-11-35-16-19)22-6-9-30(15-20(22)13-28-17)24(32)12-18-2-4-21(5-3-18)31-10-8-27-26(31)34/h2-5,7,11,13,16H,6,8-10,12,14-15H2,1H3,(H,27,34)(H,29,33)
• InChIKey: QWGSDBXMKCVBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1582574
• LogD (pH = 7.4): 1.3264031
• Log P: 1.3290764
• Molar Refractivity: 134.6148 cm^3
• Polarizability: 50.55561 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -6.71
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 6