3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dihydropteridin-4-one

• ChemBase ID: 353662
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: n1(c(=O)c2c(nc1)nccn2)C[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=c1n(cnc2c1nccn2)C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H14N4O2/c21-16-14-15(18-8-7-17-14)19-10-20(16)9-12-6-5-11-3-1-2-4-13(11)22-12/h1-4,7-8,10,12H,5-6,9H2/t12-/m1/s1
• InChIKey: WKKHMOJZNXUJMK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]pteridin-4-one
• Synonyms: 3-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6816546
• LogD (pH = 7.4): 1.6816547
• Log P: 1.6816547
• Molar Refractivity: 81.5568 cm^3
• Polarizability: 30.06026 Å^3
• Polar Surface Area: 67.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.83
• LOG S: -2.06
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 2