1-(4-aminopyrimidin-2-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 349111
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2n(C3CC3)cnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)Cc1cncn1C1CC1
• InChI: InChI=1S/C16H23N7O/c17-15-3-4-19-16(20-15)22-6-5-21(9-14(24)10-22)8-13-7-18-11-23(13)12-1-2-12/h3-4,7,11-12,14,24H,1-2,5-6,8-10H2,(H2,17,19,20)
• InChIKey: YGUWFGPPFXSJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-[(3-cyclopropylimidazol-4-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496152
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.359104
• LogD (pH = 7.4): -0.24774209
• Log P: 0.03412637
• Molar Refractivity: 93.6762 cm^3
• Polarizability: 34.427162 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -1.85
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4