3-(2H-1,3-benzodioxol-5-ylmethyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 480263
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: n1(c(=O)c2c(nc1)nccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1n(cnc2c1cccn2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H11N3O3/c19-15-11-2-1-5-16-14(11)17-8-18(15)7-10-3-4-12-13(6-10)21-9-20-12/h1-6,8H,7,9H2
• InChIKey: WOZORHQDULJUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6729076
• LogD (pH = 7.4): 1.6729095
• Log P: 1.6729095
• Molar Refractivity: 76.3322 cm^3
• Polarizability: 28.023129 Å^3
• Polar Surface Area: 64.02 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: 0.77
• LOG S: -1.91
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2