4-[7-(3-hydroxypyridine-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 435334
• Molecular Formular: C20H17N5O4
• Molecular Mass: 391.38008
• Monoisotopic Mass: 391.12805405
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H17N5O4/c21-17(27)11-3-5-12(6-4-11)18-23-14-10-25(9-7-13(14)19(28)24-18)20(29)16-15(26)2-1-8-22-16/h1-6,8,26H,7,9-10H2,(H2,21,27)(H,23,24,28)
• InChIKey: MHWBBCBETWGPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(3-hydroxypyridine-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[7-(3-hydroxypyridine-2-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-{7-[(3-hydroxypyridin-2-yl)carbonyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5033565
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5731104
• LogD (pH = 7.4): 0.3288078
• Log P: 0.577339
• Molar Refractivity: 105.2074 cm^3
• Polarizability: 38.49735 Å^3
• Polar Surface Area: 137.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.88
• LOG S: -2.81
• Polar Surface Area: 142.27 Å^2
• Rotatable Bonds: 3