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

• ChemBase ID: 681813
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(nc1)NCC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-2-20-18-21-7-12(8-22-18)16(24)23-9-14-13-5-3-4-6-15(13)27-11-19(14,10-23)17(25)26/h3-8,14H,2,9-11H2,1H3,(H,25,26)(H,20,21,22)/t14-,19-/m1/s1
• InChIKey: FLRMQIIYPMYBLP-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[2-(ethylamino)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-(ethylamino)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-(ethylamino)pyrimidin-5-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3774004
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3550532
• LogD (pH = 7.4): -2.638342
• Log P: 0.5834909
• Molar Refractivity: 99.1536 cm^3
• Polarizability: 36.644558 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: 0.75
• LOG S: -2.53
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 4