[(4aS,8aR)-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 704089
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-18(23-13-24-19(14)27-16-5-3-8-21-15(16)2)25-10-6-17-20(11-25,12-26)7-4-9-22-17/h3,5,8,13,17,22,26H,4,6-7,9-12H2,1-2H3/t17-,20-/m1/s1
• InChIKey: BGVDVHAKDVGVIR-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8852093
• LogD (pH = 7.4): -0.6862757
• Log P: 1.5797987
• Molar Refractivity: 105.0543 cm^3
• Polarizability: 39.906902 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.58
• LOG S: -3.09
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 4