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

• ChemBase ID: 784293
• Molecular Formular: C18H19Cl2N3O
• Molecular Mass: 364.26896
• Monoisotopic Mass: 363.0905176
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H19Cl2N3O/c1-11(2)5-17-21-8-13-9-23(10-16(13)22-17)18(24)7-12-3-4-14(19)15(20)6-12/h3-4,6,8,11H,5,7,9-10H2,1-2H3
• InChIKey: WCXTZUDNAISXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0280447
• LogD (pH = 7.4): 4.0281115
• Log P: 4.0281124
• Molar Refractivity: 96.301 cm^3
• Polarizability: 37.046364 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: 3.07
• LOG S: -4.48
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4