2-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-4,6-dimethylpyrimidine

• ChemBase ID: 826449
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(cc(n2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H25N5O/c1-16-12-17(2)25-22(24-16)15-26-10-8-18(9-11-26)19-13-23-27(14-19)20-4-6-21(28-3)7-5-20/h4-8,12-14H,9-11,15H2,1-3H3
• InChIKey: DTQNCXBKIYAEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-({4-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-4,6-dimethylpyrimidine
• Synonyms: 2-{[4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-4,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.431447
• LogD (pH = 7.4): 2.944192
• Log P: 2.956876
• Molar Refractivity: 112.2652 cm^3
• Polarizability: 42.94339 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -3.76
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5