3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

• ChemBase ID: 820090
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1nc2c(n1CCC(=O)N1Cc3c(nc(nc3)CC(C)C)C1)cccc2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C19H22N6O/c1-13(2)9-18-20-10-14-11-24(12-16(14)21-18)19(26)7-8-25-17-6-4-3-5-15(17)22-23-25/h3-6,10,13H,7-9,11-12H2,1-2H3
• InChIKey: PTLUPKNCRSHBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• Synonyms: 1-[3-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2903297
• LogD (pH = 7.4): 2.2904003
• Log P: 2.290401
• Molar Refractivity: 109.3839 cm^3
• Polarizability: 38.542 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.12
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5