3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(6-hydroxypyridine-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 388019
• Molecular Formular: C26H23N3O3S
• Molecular Mass: 457.54412
• Monoisotopic Mass: 457.14601261
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cnc(cc1)O)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C26H23N3O3S/c30-23-7-6-18(13-27-23)25(31)28-10-8-22-19(15-28)12-21(26(32)29(22)14-16-4-5-16)20-3-1-2-17-9-11-33-24(17)20/h1-3,6-7,9,11-13,16H,4-5,8,10,14-15H2,(H,27,30)
• InChIKey: JFOSAHHNJVIVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(6-hydroxypyridine-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(6-hydroxypyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-[(6-hydroxy-3-pyridinyl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.272462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.124536
• LogD (pH = 7.4): 3.1239777
• Log P: 3.1245525
• Molar Refractivity: 129.5058 cm^3
• Polarizability: 49.334972 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -6.6
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4