4-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 356338
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C26H28N4O/c1-18-6-2-3-10-22(18)23-17-28-25(21-9-5-13-27-16-21)29-24(23)19-11-14-30(15-12-19)26(31)20-7-4-8-20/h2-3,5-6,9-10,13,16-17,19-20H,4,7-8,11-12,14-15H2,1H3
• InChIKey: QZNCTSKABULZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-[1-(cyclobutylcarbonyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3857694
• LogD (pH = 7.4): 4.394372
• Log P: 4.394483
• Molar Refractivity: 132.7431 cm^3
• Polarizability: 48.85741 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -5.33
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4