1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 839850
• Molecular Formular: C13H15ClN4O
• Molecular Mass: 278.7374
• Monoisotopic Mass: 278.0934388
• SMILES: c1(nc2c(c(c1)Cl)cc[nH]2)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1cc(Cl)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C13H15ClN4O/c1-8-7-16-12(19)3-5-18(8)11-6-10(14)9-2-4-15-13(9)17-11/h2,4,6,8H,3,5,7H2,1H3,(H,15,17)(H,16,19)
• InChIKey: MRRVWOYKIJXKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8561872
• LogD (pH = 7.4): 1.9044691
• Log P: 1.9051231
• Molar Refractivity: 74.4398 cm^3
• Polarizability: 28.53907 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.45
• LOG S: -1.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1