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

• ChemBase ID: 408530
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: n1(c(=O)c2c(nc1)cncc2)C[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=c1n(cnc2c1ccnc2)C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H15N3O2/c21-17-14-7-8-18-9-15(14)19-11-20(17)10-13-6-5-12-3-1-2-4-16(12)22-13/h1-4,7-9,11,13H,5-6,10H2/t13-/m1/s1
• InChIKey: GKGIBQZSPLBPBA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9184241
• LogD (pH = 7.4): 1.9190118
• Log P: 1.9190192
• Molar Refractivity: 83.7722 cm^3
• Polarizability: 30.921204 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -2.87
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2