4-(4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)morpholine

• ChemBase ID: 718560
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CCCc1cc(N2CCN(CC2)C(=O)N2CCOCC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H26N6O2/c1-2-3-15-14-17(24-16(20-15)4-5-19-24)21-6-8-22(9-7-21)18(25)23-10-12-26-13-11-23/h4-5,14H,2-3,6-13H2,1H3
• InChIKey: XTCGQYWHKUQEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)morpholine
• IUPAC Traditional name: 4-(4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)morpholine
• Synonyms: 7-[4-(4-morpholinylcarbonyl)-1-piperazinyl]-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0960561
• LogD (pH = 7.4): 1.0961016
• Log P: 1.0961022
• Molar Refractivity: 109.1408 cm^3
• Polarizability: 37.161007 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: -2.64
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 3