1-[2-(piperidin-1-yl)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 372652
• Molecular Formular: C27H29N7O2
• Molecular Mass: 483.56486
• Monoisotopic Mass: 483.2382732
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1Cc2c(n(c(=O)c(c2)c2ccncc2)CCN2CCCCC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C27H29N7O2/c35-26-22(20-5-9-28-10-6-20)17-21-19-32(27(36)23-18-25-29-8-4-13-34(25)30-23)14-7-24(21)33(26)16-15-31-11-2-1-3-12-31/h4-6,8-10,13,17-18H,1-3,7,11-12,14-16,19H2
• InChIKey: ZSXOTKVICJACRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-1-yl)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-[2-(piperidin-1-yl)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-[2-(1-piperidinyl)ethyl]-6-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5597733
• LogD (pH = 7.4): 0.22858416
• Log P: 1.111646
• Molar Refractivity: 149.434 cm^3
• Polarizability: 51.68829 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.96
• LOG S: -3.74
• Polar Surface Area: 88.63 Å^2
• Rotatable Bonds: 5