5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 468922
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: C(=O)(N1CCN(Cc2c(C)cccc2)CC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H23N5O/c1-17-6-2-3-7-18(17)16-26-10-12-27(13-11-26)22(28)19-14-24-21(25-15-19)20-8-4-5-9-23-20/h2-9,14-15H,10-13,16H2,1H3
• InChIKey: IUGBMMSWBPKZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-2-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3906033
• LogD (pH = 7.4): 2.7213318
• Log P: 2.8532443
• Molar Refractivity: 120.1802 cm^3
• Polarizability: 42.134644 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -3.09
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4