5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 516996
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C17H17N5O2S/c1-10(2)5-14-18-7-11-8-21(9-12(11)19-14)16(24)13-6-15(23)20-17-22(13)3-4-25-17/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: IVUCNBRWJZZTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2785378
• LogD (pH = 7.4): 2.278605
• Log P: 2.278606
• Molar Refractivity: 96.6444 cm^3
• Polarizability: 36.00111 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.07
• LOG S: -3.04
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3