2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-benzylpiperazin-2-yl}ethan-1-ol

• ChemBase ID: 829418
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(N2CC(N(Cc3ccccc3)CC2)CCO)cc(nc1N)NC1CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C20H28N6O/c21-20-23-18(22-16-6-7-16)12-19(24-20)26-10-9-25(17(14-26)8-11-27)13-15-4-2-1-3-5-15/h1-5,12,16-17,27H,6-11,13-14H2,(H3,21,22,23,24)
• InChIKey: HWXWIQFSQBZZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-benzylpiperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-benzylpiperazin-2-yl}ethanol
• Synonyms: 2-{4-[2-amino-6-(cyclopropylamino)-4-pyrimidinyl]-1-benzyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.39
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 2.94

JChem

• Molar Refractivity: 111.3199 cm^3
• Polarizability: 40.644806 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.890382
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3162401
• LogD (pH = 7.4): 1.4688922
• Log P: 2.1361146