2-(4-chlorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 395921
• Molecular Formular: C17H17ClN6
• Molecular Mass: 340.81008
• Monoisotopic Mass: 340.12032225
• SMILES: n1c(nc2c(c1NCCn1nccc1)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(NCCn2cccn2)c2c(n1)CNC2
• InChI: InChI=1S/C17H17ClN6/c18-13-4-2-12(3-5-13)16-22-15-11-19-10-14(15)17(23-16)20-7-9-24-8-1-6-21-24/h1-6,8,19H,7,9-11H2,(H,20,22,23)
• InChIKey: WXYBXEDKNSNBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-N-[2-(pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-(4-chlorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.567287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5870017
• LogD (pH = 7.4): 2.2741761
• Log P: 2.7234159
• Molar Refractivity: 117.7183 cm^3
• Polarizability: 36.293995 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -1.7
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5