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

• ChemBase ID: 742353
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nc([nH]c(=O)c2)N)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2nc(N)[nH]c(=O)c2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N8O/c1-10-8-15(25-16(19-10)11(2)12(3)22-25)24-6-4-23(5-7-24)13-9-14(26)21-17(18)20-13/h8-9H,4-7H2,1-3H3,(H3,18,20,21,26)
• InChIKey: DDVYEAGZNDZMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.053518
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7553639
• LogD (pH = 7.4): 0.80305
• Log P: 0.8123855
• Molar Refractivity: 118.8955 cm^3
• Polarizability: 36.098232 Å^3
• Polar Surface Area: 104.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.35
• Polar Surface Area: 108.44 Å^2
• Rotatable Bonds: 2