2-pentyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 437865
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c12c(=O)[nH]c(nc1CNCC2)CCCCC
• Canonical SMILES: CCCCCc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C12H19N3O/c1-2-3-4-5-11-14-10-8-13-7-6-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
• InChIKey: ZFTMBWBOHYKIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.244184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7091836
• LogD (pH = 7.4): 0.007287366
• Log P: 0.67098796
• Molar Refractivity: 64.2 cm^3
• Polarizability: 24.594286 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -2.84
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4