5-({4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 416444
• Molecular Formular: C15H11N5O2
• Molecular Mass: 293.28014
• Monoisotopic Mass: 293.09127462
• SMILES: n1(c(=O)c2c(nc1)nccc2)Cc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)Cn1cnc2c(c1=O)cccn2
• InChI: InChI=1S/C15H11N5O2/c21-14-10-2-1-5-16-13(10)17-8-20(14)7-9-3-4-11-12(6-9)19-15(22)18-11/h1-6,8H,7H2,(H2,18,19,22)
• InChIKey: WYLJTKFBZBKCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({4-oxopyrido[2,3-d]pyrimidin-3-yl}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 3-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2218376
• LogD (pH = 7.4): 1.2218375
• Log P: 1.2218397
• Molar Refractivity: 84.5021 cm^3
• Polarizability: 28.999369 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.81
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 2