2-(2-methylpropyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 492138
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: [C@H]1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)[C@@H](C1)c1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C20H23N3O/c1-13(2)8-19-21-10-15-11-23(12-18(15)22-19)20(24)17-9-16(17)14-6-4-3-5-7-14/h3-7,10,13,16-17H,8-9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: JXNVGBFSRZQOGY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-(2-methylpropyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-isobutyl-6-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2738266
• LogD (pH = 7.4): 3.273893
• Log P: 3.273894
• Molar Refractivity: 94.0123 cm^3
• Polarizability: 36.21632 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.36
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4