(2R,6R)-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 794910
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(nc1)NC(C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H22N4O4/c1-12(2)23-19-21-7-13(8-22-19)17(25)24-9-15-14-5-3-4-6-16(14)28-11-20(15,10-24)18(26)27/h3-8,12,15H,9-11H2,1-2H3,(H,26,27)(H,21,22,23)/t15-,20-/m1/s1
• InChIKey: HVVYWAPUPVHIAT-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[2-(isopropylamino)pyrimidine-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.375406
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9389361
• LogD (pH = 7.4): -2.2218819
• Log P: 1.0021602
• Molar Refractivity: 103.5724 cm^3
• Polarizability: 38.475357 Å^3
• Polar Surface Area: 104.65 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: 1.1
• LOG S: -2.93
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 4