1-[4-(dimethylamino)azepan-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase ID: 843517
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CCC(N(C)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1nc2c(n1C)nccc2)C
• InChI: InChI=1S/C18H27N5O/c1-21(2)14-6-5-12-23(13-10-14)17(24)9-8-16-20-15-7-4-11-19-18(15)22(16)3/h4,7,11,14H,5-6,8-10,12-13H2,1-3H3
• InChIKey: NRRSVUKVQAPHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• Synonyms: N,N-dimethyl-1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6715498
• LogD (pH = 7.4): -1.5994066
• Log P: 0.7654755
• Molar Refractivity: 94.7062 cm^3
• Polarizability: 37.1144 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.49
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4