N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 447628
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12c(nc(nc2NCC(c2c(C)cccc2)N(C)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2C)N(C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C18H23N5O/c1-11-8-6-7-9-14(11)15(23(4)5)10-19-17-16-18(21-12(2)20-17)24-13(3)22-16/h6-9,15H,10H2,1-5H3,(H,19,20,21)
• InChIKey: ITMUMPDWZOFYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N~2~-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N~1~,N~1~-dimethyl-1-(2-methylphenyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.004445707
• LogD (pH = 7.4): 1.7516748
• Log P: 3.0693913
• Molar Refractivity: 96.2555 cm^3
• Polarizability: 36.29591 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.42
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5