2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 519368
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)Nc2cc(c3ocnc3)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Nc1cccc(c1)c1ocnc1
• InChI: InChI=1S/C20H21N5O2/c1-20(2,3)18-22-8-14-10-25(11-16(14)24-18)19(26)23-15-6-4-5-13(7-15)17-9-21-12-27-17/h4-9,12H,10-11H2,1-3H3,(H,23,26)
• InChIKey: MEYUHGJNTJMVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0064192
• LogD (pH = 7.4): 3.0064602
• Log P: 3.0064616
• Molar Refractivity: 102.7503 cm^3
• Polarizability: 39.47384 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.63
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3