(4aS,8aS)-2-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 499617
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: [C@@]12([C@H](CN(Cc3cnc(nc3)C(C)C)CC1)CNCC2)O
• Canonical SMILES: CC(c1ncc(cn1)CN1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)15-18-7-13(8-19-15)10-20-6-4-16(21)3-5-17-9-14(16)11-20/h7-8,12,14,17,21H,3-6,9-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: NBJVQOXHEITGRQ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(2-isopropylpyrimidin-5-yl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2-isopropylpyrimidin-5-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.105462
• LogD (pH = 7.4): -2.1753843
• Log P: 0.25652865
• Molar Refractivity: 84.0175 cm^3
• Polarizability: 32.77072 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: 0.12
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3