1-(2,3-dichlorophenyl)-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 316461
• Molecular Formular: C17H19Cl2N5
• Molecular Mass: 364.27226
• Monoisotopic Mass: 363.10175099
• SMILES: c1(c2c(nc(n1)C)CNC2)N1CCN(c2c(c(Cl)ccc2)Cl)CC1
• Canonical SMILES: Cc1nc2CNCc2c(n1)N1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H19Cl2N5/c1-11-21-14-10-20-9-12(14)17(22-11)24-7-5-23(6-8-24)15-4-2-3-13(18)16(15)19/h2-4,20H,5-10H2,1H3
• InChIKey: NOWZIMXFFSMSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-[4-(2,3-dichlorophenyl)-1-piperazinyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8707708
• LogD (pH = 7.4): 3.468205
• Log P: 3.7762077
• Molar Refractivity: 99.5274 cm^3
• Polarizability: 37.07675 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -2.94
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2