(4aS,8aR)-1-(3-aminopropyl)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 703301
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H24N6O2/c19-6-1-8-23-15-5-10-22(12-13(15)3-4-16(23)25)18(26)14-11-21-24-9-2-7-20-17(14)24/h2,7,9,11,13,15H,1,3-6,8,10,12,19H2/t13-,15+/m0/s1
• InChIKey: LBRDPHIHMSOLPB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2693167
• LogD (pH = 7.4): -3.5450034
• Log P: -1.2607937
• Molar Refractivity: 107.823 cm^3
• Polarizability: 36.80302 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.49
• LOG S: -0.98
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 4