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

• ChemBase ID: 543901
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: N1(C(=O)Nc2ccc(c3ncsc3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(cc1)c1ncsc1)C
• InChI: InChI=1S/C20H21N5OS/c1-13(2)7-19-21-8-15-9-25(10-17(15)24-19)20(26)23-16-5-3-14(4-6-16)18-11-27-12-22-18/h3-6,8,11-13H,7,9-10H2,1-2H3,(H,23,26)
• InChIKey: OSPLRTJWGZWFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7034314
• LogD (pH = 7.4): 3.7035732
• Log P: 3.703576
• Molar Refractivity: 107.0739 cm^3
• Polarizability: 41.25961 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.24
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4