methyl (2S)-3-(1H-indol-3-yl)-2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propanoate

• ChemBase ID: 317684
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c12nc(oc1ncnc2N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H](Nc1ncnc2c1nc(o2)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N5O3/c1-10-22-15-16(20-9-21-17(15)26-10)23-14(18(24)25-2)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8-9,14,19H,7H2,1-2H3,(H,20,21,23)/t14-/m0/s1
• InChIKey: MRPJOCCQNVDYMY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propanoate
• Synonyms: methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]propanoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 2.23
• LOG S: -4.78
• Polar Surface Area: 105.93 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.754581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9018439
• LogD (pH = 7.4): 1.9018474
• Log P: 1.9018475
• Molar Refractivity: 95.3411 cm^3
• Polarizability: 37.21062 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6