1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 707216
• Molecular Formular: C15H19ClN4O3S
• Molecular Mass: 370.85436
• Monoisotopic Mass: 370.08663917
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H19ClN4O3S/c1-11-14(20-10-12(16)4-5-13(20)17-11)15(21)18-6-3-7-19(9-8-18)24(2,22)23/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: OARJGAYYMHDTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-methanesulfonyl-1,4-diazepane
• Synonyms: 6-chloro-2-methyl-3-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71979815
• LogD (pH = 7.4): -0.6588683
• Log P: -0.65802974
• Molar Refractivity: 92.8697 cm^3
• Polarizability: 35.52955 Å^3
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.89
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1