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

• ChemBase ID: 394925
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3[nH]c4c(c3)cc(cc4)C)CC1)cccc2C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(=O)N(CC1)Cc1nc2n(c1)cccc2C
• InChI: InChI=1S/C24H25N5O2/c1-16-5-6-20-18(12-16)13-21(26-20)24(31)27-9-7-22(30)28(11-10-27)14-19-15-29-8-3-4-17(2)23(29)25-19/h3-6,8,12-13,15,26H,7,9-11,14H2,1-2H3
• InChIKey: NCRBOCSEULAHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.588422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.391432
• LogD (pH = 7.4): 2.0686789
• Log P: 2.0929735
• Molar Refractivity: 120.3756 cm^3
• Polarizability: 45.974968 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: 2.8
• LOG S: -4.55
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3