2-({2-amino-6-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 634796
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc(nc(c2)NCCO)N)CCC1
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N7O/c19-18-23-15(20-7-9-26)10-16(24-18)25-8-3-4-12(11-25)17-21-13-5-1-2-6-14(13)22-17/h1-2,5-6,10,12,26H,3-4,7-9,11H2,(H,21,22)(H3,19,20,23,24)
• InChIKey: JOJJGCBXJKJTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.9038 cm^3
• Polarizability: 38.558964 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.277901
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.08227769
• LogD (pH = 7.4): 1.6578
• Log P: 1.8141631

供应商提供(Chembridge)

• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 4
• Log P: 2.57
• LOG S: -3.98