3-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)benzonitrile

• ChemBase ID: 561290
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H24N6/c1-15-23-19-6-8-22-7-5-18(19)20(24-15)26-11-9-25(10-12-26)17-4-2-3-16(13-17)14-21/h2-4,13,22H,5-12H2,1H3
• InChIKey: MJGSZDVYQAOGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)benzonitrile
• Synonyms: 3-[4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39143303
• LogD (pH = 7.4): 0.8413438
• Log P: 2.9665246
• Molar Refractivity: 105.0938 cm^3
• Polarizability: 38.647495 Å^3
• Polar Surface Area: 68.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -1.78
• Polar Surface Area: 68.08 Å^2
• Rotatable Bonds: 2