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

• ChemBase ID: 736860
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2n(cnc2)CCOC)CC1)O
• Canonical SMILES: COCCn1cncc1CN1CCN(CC(C1)O)c1nccc(n1)N
• InChI: InChI=1S/C16H25N7O2/c1-25-7-6-23-12-18-8-13(23)9-21-4-5-22(11-14(24)10-21)16-19-3-2-15(17)20-16/h2-3,8,12,14,24H,4-7,9-11H2,1H3,(H2,17,19,20)
• InChIKey: XWEBPNNSISQKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496152
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.7116761
• LogD (pH = 7.4): -0.69851476
• Log P: -0.47841367
• Molar Refractivity: 97.5085 cm^3
• Polarizability: 35.866154 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.63
• LOG S: -1.5
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6