1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 846740
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(N2CCN(Cc3cc(Cn4nccc4)ccc3)CCC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H24N6/c1-5-18(15-19(6-1)17-26-12-3-9-23-26)16-24-10-4-11-25(14-13-24)20-21-7-2-8-22-20/h1-3,5-9,12,15H,4,10-11,13-14,16-17H2
• InChIKey: KMMWTMIKLPVBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20758136
• LogD (pH = 7.4): 1.5526183
• Log P: 2.620451
• Molar Refractivity: 116.141 cm^3
• Polarizability: 39.281418 Å^3
• Polar Surface Area: 50.08 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: 2.39
• LOG S: -2.77
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5