[(2S,6S)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 684612
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cnc(nc1)NCCC)CO
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-7-21-19-22-8-15(9-23-19)10-24-11-17-16-5-3-4-6-18(16)26-14-20(17,12-24)13-25/h3-6,8-9,17,25H,2,7,10-14H2,1H3,(H,21,22,23)/t17-,20-/m1/s1
• InChIKey: RLPWNJLVKXXEQC-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.92585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.97406137
• LogD (pH = 7.4): 0.7871467
• Log P: 1.4689381
• Molar Refractivity: 103.406 cm^3
• Polarizability: 38.97074 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -2.36
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6