1-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase ID: 659512
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1c(nc(cc1N1CCN(C(=O)COC)CCC1)C)Nc1cc(O)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C19H25N5O3/c1-14-11-17(22-19(20-14)21-15-5-3-6-16(25)12-15)23-7-4-8-24(10-9-23)18(26)13-27-2/h3,5-6,11-12,25H,4,7-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: JKQWXEHUYNIYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• Synonyms: 3-({4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630733
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5791525
• LogD (pH = 7.4): 1.5920651
• Log P: 1.6586056
• Molar Refractivity: 104.1091 cm^3
• Polarizability: 38.706497 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.99
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5