(4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 523272
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C17H25N5O3/c1-11-13(9-19-17(18)20-11)16(25)21-7-5-14-12(10-21)3-4-15(24)22(14)6-2-8-23/h9,12,14,23H,2-8,10H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
• InChIKey: PHKJBSFFGDQTKI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(2-amino-4-methylpyrimidin-5-yl)carbonyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660941
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7779287
• LogD (pH = 7.4): -1.7759442
• Log P: -1.7759188
• Molar Refractivity: 94.3521 cm^3
• Polarizability: 34.986435 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.32
• LOG S: -1.92
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4