2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 625839
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12nc(oc1ncnc2NCc1ccc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H19N5O2/c1-12-22-15-16(20-11-21-17(15)25-12)19-10-13-4-6-14(7-5-13)18(24)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3,(H,19,20,21)
• InChIKey: ZXFSYNLDLAJRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2-methyl-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3821251
• LogD (pH = 7.4): 1.3823773
• Log P: 1.3823805
• Molar Refractivity: 95.3134 cm^3
• Polarizability: 35.202217 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.25
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4