5-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 585807
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(C(=O)N2CC(OCCC2)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H18N4O3/c1-11-10-20(6-3-7-23-11)16(22)13-9-18-14(19-15(13)21)12-4-2-5-17-8-12/h2,4-5,8-9,11H,3,6-7,10H2,1H3,(H,18,19,21)
• InChIKey: CCDPIEPAPQBJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 5-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.740746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5930482
• LogD (pH = 7.4): 1.6007292
• Log P: 1.6010245
• Molar Refractivity: 95.5014 cm^3
• Polarizability: 32.404743 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -2.63
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2