(2S)-2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 565864
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c12c(c(nc(n1)C)N[C@H](C(=O)N)Cc1ccc(cc1)O)c(no2)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H17N5O3/c1-8-13-15(18-9(2)19-16(13)24-21-8)20-12(14(17)23)7-10-3-5-11(22)6-4-10/h3-6,12,22H,7H2,1-2H3,(H2,17,23)(H,18,19,20)/t12-/m0/s1
• InChIKey: KARMDSBWVOAUIR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503924
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4783336
• LogD (pH = 7.4): 1.4751185
• Log P: 1.4785117
• Molar Refractivity: 89.1684 cm^3
• Polarizability: 33.025528 Å^3
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.83
• LOG S: -2.25
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 5