6-methyl-2-{[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 419197
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n12c(nc(cc1NCCNc1[nH]c(=O)cc(n1)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C16H21N7O/c1-3-4-12-10-14(23-13(21-12)5-6-19-23)17-7-8-18-16-20-11(2)9-15(24)22-16/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H2,18,20,22,24)
• InChIKey: ASEDBURMRIQRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-{[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-({2-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}amino)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101966
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9900981
• LogD (pH = 7.4): 1.0062959
• Log P: 1.0142108
• Molar Refractivity: 103.8133 cm^3
• Polarizability: 33.98714 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -2.83
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 7