1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 337613
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(c3ncccn3)CCC2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C21H26N6/c1-17-14-18(2)27(24-17)20-7-3-6-19(15-20)16-25-10-5-11-26(13-12-25)21-22-8-4-9-23-21/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3
• InChIKey: SMVDKNXLWVATMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0013284483
• LogD (pH = 7.4): 1.7522138
• Log P: 2.8848677
• Molar Refractivity: 110.7279 cm^3
• Polarizability: 41.732582 Å^3
• Polar Surface Area: 50.08 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: 3.65
• LOG S: -3.95
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4