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

• ChemBase ID: 382280
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-20(19-17-26-13-5-10-22-21(26)23-19)25-14-6-12-24(15-16-25)11-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-16H2
• InChIKey: URDZHBXJWZTZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8862752
• LogD (pH = 7.4): 0.8837696
• Log P: 1.85592
• Molar Refractivity: 108.1735 cm^3
• Polarizability: 40.296535 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.41
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5