(3S)-1-benzyl-N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase ID: 468141
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(c(nc(n1)C)N[C@@H]1CN(Cc3ccccc3)CC1)c(no2)C
• Canonical SMILES: Cc1nc(N[C@H]2CCN(C2)Cc2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C18H21N5O/c1-12-16-17(19-13(2)20-18(16)24-22-12)21-15-8-9-23(11-15)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,19,20,21)/t15-/m0/s1
• InChIKey: OXAOXHQZZMZSOD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-benzyl-N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.419508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5197824
• LogD (pH = 7.4): 1.2295684
• Log P: 2.537792
• Molar Refractivity: 95.3661 cm^3
• Polarizability: 35.646667 Å^3
• Polar Surface Area: 67.08 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: 1.86
• LOG S: -3.21
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4