4-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyrimidine

• ChemBase ID: 824436
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H19N5O2/c1-13-17(14(2)27-24-13)11-25-8-7-18(23-25)15-5-4-6-16(9-15)19-10-20(26-3)22-12-21-19/h4-10,12H,11H2,1-3H3
• InChIKey: QZVANEMDPUGBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyrimidine
• IUPAC Traditional name: 4-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)-6-methoxypyrimidine
• Synonyms: 4-(3-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3999076
• LogD (pH = 7.4): 3.400476
• Log P: 3.4004831
• Molar Refractivity: 113.7266 cm^3
• Polarizability: 40.63371 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.13
• LOG S: -4.51
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 5