2-(4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 826331
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C13H13N3O2/c17-9-3-1-8(2-4-9)12-15-11-7-14-6-5-10(11)13(18)16-12/h1-4,14,17H,5-7H2,(H,15,16,18)
• InChIKey: RSNNFANIDNGRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.892509
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1880891
• LogD (pH = 7.4): -0.48024866
• Log P: -0.061606206
• Molar Refractivity: 68.4215 cm^3
• Polarizability: 25.5774 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -1.79
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1