1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 582902
• Molecular Formular: C24H24ClN5O2
• Molecular Mass: 449.93266
• Monoisotopic Mass: 449.16185271
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(=O)N(Cc2nc3n(c2)cccc3C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(C(=O)CC1)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H24ClN5O2/c1-15-4-3-8-30-14-18(26-23(15)30)13-29-11-10-28(9-7-21(29)31)24(32)22-16(2)19-12-17(25)5-6-20(19)27-22/h3-6,8,12,14,27H,7,9-11,13H2,1-2H3
• InChIKey: IPMYSBOUWUXGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.401722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9954767
• LogD (pH = 7.4): 2.6727257
• Log P: 2.6970181
• Molar Refractivity: 125.1804 cm^3
• Polarizability: 47.843384 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.96
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3