1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-1,4-diazepane

• ChemBase ID: 624429
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(CCN(Cc2cnc(nc2)COC)CCC1)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-23-15-18-19-12-16(13-20-18)14-21-8-5-9-22(11-10-21)17-6-3-2-4-7-17/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3
• InChIKey: IYODBFDSUBBPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-1,4-diazepane
• Synonyms: 1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23675811
• LogD (pH = 7.4): 1.5243504
• Log P: 2.1537952
• Molar Refractivity: 93.7568 cm^3
• Polarizability: 35.49258 Å^3
• Polar Surface Area: 41.49 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: 1.15
• LOG S: -1.45
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5