(1S,4S)-2-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 340913
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(c2cn(nc2)c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H21N5O/c1-26-18-6-4-16(5-7-18)25-13-15(11-22-25)19-8-9-21-20(23-19)24-12-14-2-3-17(24)10-14/h4-9,11,13-14,17H,2-3,10,12H2,1H3/t14-,17-/m0/s1
• InChIKey: AESZJAIPHBTCAY-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5979822
• LogD (pH = 7.4): 3.599344
• Log P: 3.5993614
• Molar Refractivity: 101.2382 cm^3
• Polarizability: 39.83738 Å^3
• Polar Surface Area: 56.07 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: 4.01
• LOG S: -5.16
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4