2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 817605
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N1CCCN(CC1)c1ccnc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-17-14-19(6-9-22-17)24-10-3-11-25(13-12-24)20(26)16-23(2)15-18-4-7-21-8-5-18/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: OVGWKBZNDHCGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: N-methyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxo-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2921546
• LogD (pH = 7.4): -0.83468676
• Log P: 0.52726024
• Molar Refractivity: 103.9926 cm^3
• Polarizability: 39.602356 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -1.7
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5