[(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase ID: 668962
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)cc(nc1N)C
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H22N4O2/c1-12-6-16(21-17(19)20-12)22-8-14-9-24-15-5-3-2-4-13(15)7-18(14,10-22)11-23/h2-6,14,23H,7-11H2,1H3,(H2,19,20,21)/t14-,18-/m0/s1
• InChIKey: LXVYXQGXABVGHF-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC Traditional name: [(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• Synonyms: [(3aS*,10aS*)-2-(2-amino-6-methylpyrimidin-4-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33024132
• LogD (pH = 7.4): 0.80944437
• Log P: 1.5105964
• Molar Refractivity: 94.0871 cm^3
• Polarizability: 34.831802 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.43
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2