3-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 756208
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(c2c(onc2C)ncn1)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H22N6O2/c1-10-13-14(16-9-17-15(13)23-19-10)18-11-7-22-8-12(11)21-5-3-20(2)4-6-21/h9,11-12H,3-8H2,1-2H3,(H,16,17,18)/t11-,12-/m0/s1
• InChIKey: IDMRMRHQDYMWDY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.853355
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.554775
• LogD (pH = 7.4): -0.81358606
• Log P: -0.23397559
• Molar Refractivity: 88.0275 cm^3
• Polarizability: 33.176888 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.17
• LOG S: -0.17
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 3