5-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-2-phenylpyrimidin-4-ol

• ChemBase ID: 650564
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)C3CCC3)CCC2)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-19-17(14-22-18(23-19)15-6-2-1-3-7-15)21(28)25-11-5-10-24(12-13-25)20(27)16-8-4-9-16/h1-3,6-7,14,16H,4-5,8-13H2,(H,22,23,26)
• InChIKey: IFZJPURXFNGPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 5-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-2-phenylpyrimidin-4-ol
• Synonyms: 5-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.782348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9927397
• LogD (pH = 7.4): 2.9925687
• Log P: 2.9927437
• Molar Refractivity: 116.4865 cm^3
• Polarizability: 40.435616 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.96
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3