(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 692026
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C19H26N6O/c1-15-21-7-5-18(22-15)24-11-6-17-16(13-24)3-4-19(26)25(17)10-2-9-23-12-8-20-14-23/h5,7-8,12,14,16-17H,2-4,6,9-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: YIPHKJJETVLIRY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(2-methylpyrimidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methylpyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6078742
• LogD (pH = 7.4): 0.77771765
• Log P: 0.88814163
• Molar Refractivity: 101.2571 cm^3
• Polarizability: 37.867355 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.15
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5