2-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 817798
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: N1(c2cc(ncn2)N)C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)NC(C)C)O
• Canonical SMILES: CC(NC(=O)CN1CC[C@@]2([C@H](C1)CN(CC2)c1ncnc(c1)N)O)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)21-16(24)10-22-5-3-17(25)4-6-23(9-13(17)8-22)15-7-14(18)19-11-20-15/h7,11-13,25H,3-6,8-10H2,1-2H3,(H,21,24)(H2,18,19,20)/t13-,17-/m1/s1
• InChIKey: FAMMAPBMEYAPLC-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N-isopropylacetamide
• Synonyms: 2-[(4aR*,8aR*)-7-(6-aminopyrimidin-4-yl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314847
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.892848
• LogD (pH = 7.4): -1.1277667
• Log P: -0.6713981
• Molar Refractivity: 98.6706 cm^3
• Polarizability: 36.67782 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.09
• LOG S: -2.97
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4