1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(2-methylphenyl)-1,4-diazepane

• ChemBase ID: 583771
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H23N5O/c1-15-7-3-4-8-17(15)23-10-6-11-24(14-13-23)19(26)18-16(2)22-20-21-9-5-12-25(18)20/h3-5,7-9,12H,6,10-11,13-14H2,1-2H3
• InChIKey: OBZADVKRZHNLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• Synonyms: 2-methyl-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3415253
• LogD (pH = 7.4): 1.4664303
• Log P: 1.4682795
• Molar Refractivity: 104.5856 cm^3
• Polarizability: 37.99157 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.36
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2