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

• ChemBase ID: 783242
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12c(=O)[nH]c(nc1CNCC2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O2/c1-20-13-5-3-2-4-10(13)8-14-17-12-9-16-7-6-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)
• InChIKey: WNJKLCBDJYDBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.204798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0663793
• LogD (pH = 7.4): -0.35051194
• Log P: 0.29876506
• Molar Refractivity: 76.9552 cm^3
• Polarizability: 29.33966 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: 1.94
• LOG S: -2.84
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3