6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 604015
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n12c(=O)c(C(=O)N3CCN(c4nc(cc(n4)C)C)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H21N7O2/c1-11-8-12(2)21-18(20-11)24-6-4-23(5-7-24)16(26)14-10-19-15-9-13(3)22-25(15)17(14)27/h8-10,19H,4-7H2,1-3H3
• InChIKey: KTUJRKPSVRRYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.882607
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.109369725
• LogD (pH = 7.4): 0.21910693
• Log P: 0.2208451
• Molar Refractivity: 101.4502 cm^3
• Polarizability: 36.8678 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.31
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 2