3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 748763
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(=O)n(cnc2c1cccn2)CCC1N(C(C)C)CCCC1
• Canonical SMILES: CC(N1CCCCC1CCn1cnc2c(c1=O)cccn2)C
• InChI: InChI=1S/C17H24N4O/c1-13(2)21-10-4-3-6-14(21)8-11-20-12-19-16-15(17(20)22)7-5-9-18-16/h5,7,9,12-14H,3-4,6,8,10-11H2,1-2H3
• InChIKey: ZKGYDYUGAGXUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.29117
• LogD (pH = 7.4): 0.013639256
• Log P: 2.0873234
• Molar Refractivity: 89.8168 cm^3
• Polarizability: 33.302135 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.05
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4