N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 371909
• Molecular Formular: C16H15ClN4O
• Molecular Mass: 314.7695
• Monoisotopic Mass: 314.0934388
• SMILES: c12c(c(nc(n1)C)NC1(CC1)c1cc(Cl)ccc1)c(no2)C
• Canonical SMILES: Clc1cccc(c1)C1(CC1)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H15ClN4O/c1-9-13-14(18-10(2)19-15(13)22-21-9)20-16(6-7-16)11-4-3-5-12(17)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,19,20)
• InChIKey: YDEBLAXGWZOCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.381673
• LogD (pH = 7.4): 3.3818111
• Log P: 3.3818128
• Molar Refractivity: 86.686 cm^3
• Polarizability: 32.3151 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -5.09
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3