5-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 552227
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H18N4O4/c25-15-3-1-2-13(8-15)17-9-12(4-6-21-17)14-5-7-24(11-14)19(27)16-10-22-20(28)23-18(16)26/h1-4,6,8-10,14,25H,5,7,11H2,(H2,22,23,26,28)
• InChIKey: FUGIJMFLNJYKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.886415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7643834
• LogD (pH = 7.4): 0.7745959
• Log P: 0.78877383
• Molar Refractivity: 100.355 cm^3
• Polarizability: 39.491257 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -1.78
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 3