(4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 678638
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)NCC)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C19H31N5O/c1-4-20-19-21-9-15(10-22-19)12-23-8-7-17-16(13-23)5-6-18(25)24(17)11-14(2)3/h9-10,14,16-17H,4-8,11-13H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: PQJPXMPBWOBSLS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-{[2-(ethylamino)-5-pyrimidinyl]methyl}-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1743786
• LogD (pH = 7.4): 0.5868887
• Log P: 1.2690728
• Molar Refractivity: 102.26 cm^3
• Polarizability: 38.57552 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.25
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6