4-(2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)piperazin-2-one

• ChemBase ID: 550780
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n12c(nc(cc1NCCN1CC(=O)NCC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C1NCCN(C1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)13-9-14(22-15(19-13)8-12(3)20-22)17-4-6-21-7-5-18-16(23)10-21/h8-9,11,17H,4-7,10H2,1-3H3,(H,18,23)
• InChIKey: GOTVKRMUBQZGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperazin-2-one
• Synonyms: 4-{2-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.005044119
• LogD (pH = 7.4): 0.4526597
• Log P: 0.46314055
• Molar Refractivity: 100.4587 cm^3
• Polarizability: 33.796505 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.99
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5