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

• ChemBase ID: 619834
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)cc(nc1N)C
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H27N5OS/c1-12-10-15(20-17(18)19-12)21-8-6-14-13(11-21)4-5-16(23)22(14)7-3-9-24-2/h10,13-14H,3-9,11H2,1-2H3,(H2,18,19,20)/t13-,14+/m0/s1
• InChIKey: ZOKMUTWSGLCSQF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5750593
• LogD (pH = 7.4): 0.56126314
• Log P: 1.2669687
• Molar Refractivity: 100.902 cm^3
• Polarizability: 37.498333 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.23
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5