[(4aS,8aR)-6-(2-amino-6-methylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 708653
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: n1c(N2C[C@@]3([C@H](NCCC3)CC2)CO)cc(nc1N)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H23N5O/c1-10-7-12(18-13(15)17-10)19-6-3-11-14(8-19,9-20)4-2-5-16-11/h7,11,16,20H,2-6,8-9H2,1H3,(H2,15,17,18)/t11-,14-/m1/s1
• InChIKey: MCQUJCUMVYWJFJ-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-(2-amino-6-methylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(2-amino-6-methylpyrimidin-4-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(2-amino-6-methyl-4-pyrimidinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.018912
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.9995522
• LogD (pH = 7.4): -2.9253974
• Log P: 0.03916504
• Molar Refractivity: 80.2621 cm^3
• Polarizability: 29.849327 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.24
• LOG S: -0.42
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2