1-methyl-6-[3-(1H-pyrazol-1-yl)propyl]-3-(quinolin-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 351391
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c12c(n(c(=O)c(c1)c1cc3c(nccc3)cc1)C)CCN(C2)CCCn1nccc1
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1ccc2c(c1)cccn2)CCCn1cccn1
• InChI: InChI=1S/C24H25N5O/c1-27-23-8-14-28(11-4-13-29-12-3-10-26-29)17-20(23)16-21(24(27)30)18-6-7-22-19(15-18)5-2-9-25-22/h2-3,5-7,9-10,12,15-16H,4,8,11,13-14,17H2,1H3
• InChIKey: KVWZWULPKQZOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-[3-(1H-pyrazol-1-yl)propyl]-3-(quinolin-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-methyl-6-[3-(pyrazol-1-yl)propyl]-3-(quinolin-6-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-methyl-6-[3-(1H-pyrazol-1-yl)propyl]-3-(6-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8417024
• LogD (pH = 7.4): 0.95070446
• Log P: 1.7608573
• Molar Refractivity: 130.9236 cm^3
• Polarizability: 46.254425 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -4.18
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5