1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 342496
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H23N5O2/c1-29-19-7-4-17(5-8-19)20-9-6-18(16-25-20)21(28)26-12-3-13-27(15-14-26)22-23-10-2-11-24-22/h2,4-11,16H,3,12-15H2,1H3
• InChIKey: MWGOMBUSMXDIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[6-(4-methoxyphenyl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[6-(4-methoxyphenyl)pyridin-3-yl]carbonyl}-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4785593
• LogD (pH = 7.4): 2.4823964
• Log P: 2.4824455
• Molar Refractivity: 112.0246 cm^3
• Polarizability: 43.15099 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.66
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4