N,N-dimethyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

• ChemBase ID: 475337
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1(nccc1)CC1OCCCN(C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O/c1-20(2)17-6-5-15(11-18-17)12-21-8-4-10-23-16(13-21)14-22-9-3-7-19-22/h3,5-7,9,11,16H,4,8,10,12-14H2,1-2H3
• InChIKey: OWWOQHUJCDHVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• Synonyms: N,N-dimethyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8965975
• LogD (pH = 7.4): 0.8787964
• Log P: 1.5302788
• Molar Refractivity: 103.7884 cm^3
• Polarizability: 34.950592 Å^3
• Polar Surface Area: 46.42 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: 1.76
• LOG S: -2.0
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5