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

• ChemBase ID: 394774
• Molecular Formular: C26H27N5O2S
• Molecular Mass: 473.58988
• Monoisotopic Mass: 473.18854613
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-17-22(14-28-26(33)19-9-12-34-16-19)21-7-10-30(15-20(21)13-27-17)25(32)8-11-31-18(2)29-23-5-3-4-6-24(23)31/h3-6,9,12-13,16H,7-8,10-11,14-15H2,1-2H3,(H,28,33)
• InChIKey: NHWRKBPOXDOALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3666762
• LogD (pH = 7.4): 2.192619
• Log P: 2.2189412
• Molar Refractivity: 132.7558 cm^3
• Polarizability: 51.313404 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -6.65
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6