4-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-phenyl-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 647718
• Molecular Formular: C28H28N4O
• Molecular Mass: 436.54812
• Monoisotopic Mass: 436.22631154
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H28N4O/c33-28(24-16-19-8-9-22(24)15-19)32-13-10-21(11-14-32)26-25(20-5-2-1-3-6-20)18-30-27(31-26)23-7-4-12-29-17-23/h1-9,12,17-19,21-22,24H,10-11,13-16H2/t19-,22+,24-/m1/s1
• InChIKey: LYABPEZPOCRBET-WNOPAQSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-phenyl-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-phenyl-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.153184
• LogD (pH = 7.4): 4.1617928
• Log P: 4.161904
• Molar Refractivity: 140.7145 cm^3
• Polarizability: 51.65676 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: 2.53
• LOG S: -6.05
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4