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

• ChemBase ID: 456862
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3[nH]c4c(c3)cccc4)CC1)cccc2C
• Canonical SMILES: O=C1CCN(CCN1Cc1cn2c(n1)c(C)ccc2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-16-5-4-9-28-15-18(24-22(16)28)14-27-12-11-26(10-8-21(27)29)23(30)20-13-17-6-2-3-7-19(17)25-20/h2-7,9,13,15,25H,8,10-12,14H2,1H3
• InChIKey: QMIXEPLWMCHBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87801063
• LogD (pH = 7.4): 1.5552555
• Log P: 1.5795519
• Molar Refractivity: 115.3344 cm^3
• Polarizability: 44.211304 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: 2.3
• LOG S: -4.03
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3