1-(4-aminopyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 831593
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(nc(ccn1)N)N1CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)C1CCOCC1
• InChI: InChI=1S/C14H23N5O2/c15-13-1-4-16-14(17-13)19-6-5-18(9-12(20)10-19)11-2-7-21-8-3-11/h1,4,11-12,20H,2-3,5-10H2,(H2,15,16,17)
• InChIKey: ZJOSFCHMLPLWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49633
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7464883
• LogD (pH = 7.4): -1.5389706
• Log P: -0.21993235
• Molar Refractivity: 82.5989 cm^3
• Polarizability: 30.641039 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -2.3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2