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

• ChemBase ID: 850955
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C19H24N8/c1-14-23-16-4-8-25(2)7-3-15(16)18(24-14)26-9-11-27(12-10-26)19-17(13-20)21-5-6-22-19/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: RKNNCXHMHYWQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.70489883
• LogD (pH = 7.4): 1.126927
• Log P: 1.9204342
• Molar Refractivity: 106.0162 cm^3
• Polarizability: 38.718662 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.73
• LOG S: -1.74
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 2