5-(3-methylphenyl)-4-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 820785
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1CCCO1)c1ccncc1
• InChI: InChI=1S/C26H28N4O2/c1-18-4-2-5-21(16-18)22-17-28-25(20-7-11-27-12-8-20)29-24(22)19-9-13-30(14-10-19)26(31)23-6-3-15-32-23/h2,4-5,7-8,11-12,16-17,19,23H,3,6,9-10,13-15H2,1H3
• InChIKey: XHLMDNMCHHUEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)-4-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(3-methylphenyl)-4-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-(3-methylphenyl)-2-(4-pyridinyl)-4-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953112
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5766456
• LogD (pH = 7.4): 3.5792289
• Log P: 3.579262
• Molar Refractivity: 134.4826 cm^3
• Polarizability: 49.516758 Å^3
• Polar Surface Area: 68.21 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: 2.64
• LOG S: -4.5
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4