1-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 856289
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)18-14-24(11-5-10-22(18)12-16-7-8-16)20(25)17-13-23-9-4-3-6-19(23)21-17/h3-4,6,9,13,15-16,18H,5,7-8,10-12,14H2,1-2H3
• InChIKey: RUILJHUMRABNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.915723
• LogD (pH = 7.4): 0.4676218
• Log P: 2.435119
• Molar Refractivity: 100.7081 cm^3
• Polarizability: 38.294205 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.85
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4