4-(1H-indol-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase ID: 819361
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(N2CCN(C(=O)CCCc3c[nH]c4c3cccc4)CCC2)ncccn1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O/c27-20(9-3-6-17-16-24-19-8-2-1-7-18(17)19)25-12-5-13-26(15-14-25)21-22-10-4-11-23-21/h1-2,4,7-8,10-11,16,24H,3,5-6,9,12-15H2
• InChIKey: FJLWKLBYLYKZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-one
• Synonyms: 3-{4-oxo-4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]butyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.170927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.790595
• LogD (pH = 7.4): 2.7927506
• Log P: 2.7927783
• Molar Refractivity: 107.294 cm^3
• Polarizability: 41.536953 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -5.12
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5