1-(6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase ID: 838744
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n1c(N2CCC(=O)NCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: O=C1NCCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O/c1-12-11-14(20-9-7-15(21)17-8-10-20)19-16(18-12)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,17,21)
• InChIKey: NNZFQFNFPKAWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-5-one
• Synonyms: 1-(6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.6615843
• LogD (pH = 7.4): 2.3876715
• Log P: 2.4126778
• Molar Refractivity: 93.0009 cm^3
• Polarizability: 31.397976 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.305002
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.73
• LOG S: -2.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3