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

• ChemBase ID: 740094
• Molecular Formular: C20H23ClN6
• Molecular Mass: 382.88982
• Monoisotopic Mass: 382.16727245
• SMILES: n1c(nc2c(c1NCCCn1nc(cc1C)C)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(NCCCn2nc(cc2C)C)c2c(n1)CNC2
• InChI: InChI=1S/C20H23ClN6/c1-13-10-14(2)27(26-13)9-3-8-23-20-17-11-22-12-18(17)24-19(25-20)15-4-6-16(21)7-5-15/h4-7,10,22H,3,8-9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: XBXSCNXRLHUPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.727255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.01388
• LogD (pH = 7.4): 2.704115
• Log P: 3.1537242
• Molar Refractivity: 132.3249 cm^3
• Polarizability: 41.65812 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.08
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6