1-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 435802
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)18-14-23(10-5-9-22(18)13-16-7-8-16)20(25)17-12-21-19-6-3-4-11-24(17)19/h3-4,6,11-12,15-16,18H,5,7-10,13-14H2,1-2H3
• InChIKey: FMLJKDQFUYCLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridine-3-carbonyl}-2-isopropyl-1,4-diazepane
• Synonyms: 3-{[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): -1.4319496
• LogD (pH = 7.4): -0.016590595
• Log P: 1.9692698
• Molar Refractivity: 100.9576 cm^3
• Polarizability: 38.292324 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: 2.82
• LOG S: -4.09
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4