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

• ChemBase ID: 783432
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: N1(c2nc(ncc2)C)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccnc(n1)C)C1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-12-16-5-2-15(17-12)19-7-6-18(10-14(20)11-19)13-3-8-21-9-4-13/h2,5,13-14,20H,3-4,6-11H2,1H3
• InChIKey: FMLLKAYRXSOAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -1.48

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.499093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1635897
• LogD (pH = 7.4): -0.93646204
• Log P: 0.4938391
• Molar Refractivity: 82.5769 cm^3
• Polarizability: 31.249353 Å^3
• Polar Surface Area: 61.72 Å^2