N-cyclopropyl-1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide

• ChemBase ID: 411247
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(n2c(cc(=O)[nH]2)nc1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc2n(c1C)[nH]c(=O)c2)NC1CC1
• InChI: InChI=1S/C16H20N6O3/c1-9-11(7-18-13-6-14(23)20-22(9)13)16(25)21-5-4-17-8-12(21)15(24)19-10-2-3-10/h6-7,10,12,17H,2-5,8H2,1H3,(H,19,24)(H,20,23)
• InChIKey: VSMZBBGAJFWHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.052425
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6951342
• LogD (pH = 7.4): -2.3202062
• Log P: -2.2813883
• Molar Refractivity: 100.0012 cm^3
• Polarizability: 33.91202 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.78
• LOG S: -1.5
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 3