5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-cyclopropylpyrimidine

• ChemBase ID: 336644
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C12(N3CCN(C(=O)c4cnc(nc4)C4CC4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H30N4O/c27-21(19-13-23-20(24-14-19)18-1-2-18)25-3-5-26(6-4-25)22-10-15-7-16(11-22)9-17(8-15)12-22/h13-18H,1-12H2
• InChIKey: VPGKDPOYRBUJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-cyclopropylpyrimidine
• IUPAC Traditional name: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-cyclopropylpyrimidine
• Synonyms: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2-cyclopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71480507
• LogD (pH = 7.4): 1.0552174
• Log P: 2.2534437
• Molar Refractivity: 105.2846 cm^3
• Polarizability: 40.48762 Å^3
• Polar Surface Area: 49.33 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: 1.87
• LOG S: -3.47
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3