N,N,5-trimethyl-2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase ID: 577417
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: n1c(c(cnc1c1cc(c2nn(Cc3nc(on3)C)cc2)ccc1)C)N(C)C
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C20H21N7O/c1-13-11-21-19(23-20(13)26(3)4)16-7-5-6-15(10-16)17-8-9-27(24-17)12-18-22-14(2)28-25-18/h5-11H,12H2,1-4H3
• InChIKey: FSXMNMFVFOLLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,5-trimethyl-2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC Traditional name: N,N,5-trimethyl-2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• Synonyms: N,N,5-trimethyl-2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 41.37462 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.149595
• LogD (pH = 7.4): 4.3399687
• Log P: 4.343053
• Molar Refractivity: 130.7644 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -4.32