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

• ChemBase ID: 634158
• Molecular Formular: C14H14FN3O2
• Molecular Mass: 275.2782632
• Monoisotopic Mass: 275.10700492
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C14H14FN3O2/c15-9-2-1-3-10(6-9)20-8-13-17-12-7-16-5-4-11(12)14(19)18-13/h1-3,6,16H,4-5,7-8H2,(H,17,18,19)
• InChIKey: DRCFOKHGZNKMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.826572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.075954
• LogD (pH = 7.4): -0.3721298
• Log P: 0.036482338
• Molar Refractivity: 71.9486 cm^3
• Polarizability: 27.205984 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: 1.96
• LOG S: -2.88
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3