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

• ChemBase ID: 853420
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1ccccc1
• Canonical SMILES: O=c1[nH]c(COc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C14H15N3O2/c18-14-11-6-7-15-8-12(11)16-13(17-14)9-19-10-4-2-1-3-5-10/h1-5,15H,6-9H2,(H,16,17,18)
• InChIKey: KDNMHCLGTNGXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.014671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2235281
• LogD (pH = 7.4): -0.5118354
• Log P: 0.05382246
• Molar Refractivity: 71.7322 cm^3
• Polarizability: 27.502815 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.67
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3