4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 756135
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(nccc1)CC1OCCCN(Cc2cnc(nc2)C2CCCCC2)C1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H29N5O/c1-2-6-18(7-3-1)20-21-12-17(13-22-20)14-24-9-5-11-26-19(15-24)16-25-10-4-8-23-25/h4,8,10,12-13,18-19H,1-3,5-7,9,11,14-16H2
• InChIKey: UPDGXDWOXKWGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5294509
• LogD (pH = 7.4): 2.13299
• Log P: 2.441247
• Molar Refractivity: 113.6941 cm^3
• Polarizability: 39.48113 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -2.8
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5