1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 848578
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N5/c1-18-15-21(25-22(24-18)20-8-3-2-4-9-20)27-12-6-11-26(13-14-27)17-19-7-5-10-23-16-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3
• InChIKey: UAQJDDKPBTYFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(6-methyl-2-phenyl-4-pyrimidinyl)-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56225926
• LogD (pH = 7.4): 2.9071233
• Log P: 3.8200405
• Molar Refractivity: 120.8382 cm^3
• Polarizability: 42.291176 Å^3
• Polar Surface Area: 45.15 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: 2.64
• LOG S: -1.77
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4