3-(2-hydroxy-2-phenylethyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 495640
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c(=O)c2c(nc1)nccc2)CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)Cn1cnc2c(c1=O)cccn2
• InChI: InChI=1S/C15H13N3O2/c19-13(11-5-2-1-3-6-11)9-18-10-17-14-12(15(18)20)7-4-8-16-14/h1-8,10,13,19H,9H2
• InChIKey: JHIWFTSPYWUHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-2-phenylethyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-hydroxy-2-phenylethyl)pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-(2-hydroxy-2-phenylethyl)pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.075835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.419339
• LogD (pH = 7.4): 1.419341
• Log P: 1.4193411
• Molar Refractivity: 76.5278 cm^3
• Polarizability: 27.987764 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -1.56
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3