4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase ID: 700806
• Molecular Formular: C16H14ClN5O
• Molecular Mass: 327.76826
• Monoisotopic Mass: 327.08868777
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C16H14ClN5O/c17-11-3-1-10(2-4-11)15-12-9-22(8-6-13(12)23-21-15)14-5-7-19-16(18)20-14/h1-5,7H,6,8-9H2,(H2,18,19,20)
• InChIKey: NWPNKWPGOXGSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• Synonyms: 4-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.82382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.756129
• LogD (pH = 7.4): 2.8288434
• Log P: 3.059424
• Molar Refractivity: 91.0319 cm^3
• Polarizability: 33.928455 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.41
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2