4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase ID: 839943
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: n1c(onc1c1ccccc1)C1N(c2nc(c3c(nn(c3)C)C)ccn2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-14-16(13-27(2)25-14)17-10-11-22-21(23-17)28-12-6-9-18(28)20-24-19(26-29-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3
• InChIKey: HJRLDBPFPROEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.032956
• LogD (pH = 7.4): 4.034328
• Log P: 4.0343456
• Molar Refractivity: 132.6091 cm^3
• Polarizability: 42.58151 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.82
• LOG S: -4.43
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4