7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 760983
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1c([nH]nc1C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6O2/c1-10-12(11(2)21-20-10)5-6-15(24)23-8-7-13-14(9-23)18-17(22(3)4)19-16(13)25/h5-9H2,1-4H3,(H,20,21)(H,18,19,25)
• InChIKey: XMSHQMUAVOAHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34957486
• LogD (pH = 7.4): -0.32888764
• Log P: -0.31903216
• Molar Refractivity: 96.9556 cm^3
• Polarizability: 35.38543 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.42
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4