3-[1-(5-aminopyrazin-2-yl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 695747
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: n1(c(nc2c1cccc2)CCCO)c1ncc(nc1)N
• Canonical SMILES: OCCCc1nc2c(n1c1cnc(cn1)N)cccc2
• InChI: InChI=1S/C14H15N5O/c15-12-8-17-14(9-16-12)19-11-5-2-1-4-10(11)18-13(19)6-3-7-20/h1-2,4-5,8-9,20H,3,6-7H2,(H2,15,16)
• InChIKey: XJSJMMRGZIUWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-aminopyrazin-2-yl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• IUPAC Traditional name: 3-[1-(5-aminopyrazin-2-yl)-1,3-benzodiazol-2-yl]propan-1-ol
• Synonyms: 3-[1-(5-aminopyrazin-2-yl)-1H-benzimidazol-2-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59521127
• LogD (pH = 7.4): 0.89160085
• Log P: 0.89727336
• Molar Refractivity: 86.573 cm^3
• Polarizability: 29.656094 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.54
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 4