6-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 354509
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N3O2/c1-11-19-16(10-17(22)20-11)13-4-6-21(7-5-13)18(23)15-9-12-2-3-14(15)8-12/h2-3,10,12-15H,4-9H2,1H3,(H,19,20,22)/t12-,14+,15-/m1/s1
• InChIKey: FIVSYHMSCBQCSF-VHDGCEQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2422876
• LogD (pH = 7.4): 2.242291
• Log P: 2.2423017
• Molar Refractivity: 89.2429 cm^3
• Polarizability: 33.63681 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.18
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2