1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 683807
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-12-5-8-20-14(11-12)17-13(2)15(20)16(21)18-6-4-7-19(10-9-18)24(3,22)23/h5,8,11H,4,6-7,9-10H2,1-3H3
• InChIKey: VRYXTCVOZHPEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-methanesulfonyl-1,4-diazepane
• Synonyms: 2,7-dimethyl-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): -0.81941646
• LogD (pH = 7.4): -0.7496245
• Log P: -0.748653
• Molar Refractivity: 93.1061 cm^3
• Polarizability: 35.348614 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: 0.96
• LOG S: -2.58
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1