1-{7-benzyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile

• ChemBase ID: 747278
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(c2c(ncn1)CCN(CC2)Cc1ccccc1)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1ncnc2c1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H25N5/c22-13-18-7-4-10-26(15-18)21-19-8-11-25(12-9-20(19)23-16-24-21)14-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-12,14-15H2
• InChIKey: SAQZKWMXJVQACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-benzyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{7-benzyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• Synonyms: 1-(7-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29666504
• LogD (pH = 7.4): 2.0648847
• Log P: 3.0634468
• Molar Refractivity: 105.3137 cm^3
• Polarizability: 39.27609 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -2.51
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3