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

• ChemBase ID: 322884
• Molecular Formular: C17H20N8
• Molecular Mass: 336.3943
• Monoisotopic Mass: 336.18109268
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H20N8/c18-11-15-17(21-6-5-20-15)25-9-7-24(8-10-25)16-13-1-3-19-4-2-14(13)22-12-23-16/h5-6,12,19H,1-4,7-10H2
• InChIKey: QNHLMARJACPCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyrazine-2-carbonitrile
• Synonyms: 3-[4-(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: 1
• LogD (pH = 5.5): -2.3725772
• LogD (pH = 7.4): -1.2695483
• Log P: 0.80825776
• Molar Refractivity: 96.0971 cm^3
• Polarizability: 35.11967 Å^3
• Polar Surface Area: 93.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -2.24
• Polar Surface Area: 93.86 Å^2
• Rotatable Bonds: 2