5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase ID: 484673
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: n1c(N2Cc3n(nc(c3)C#N)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H21N7/c1-22(2)17-19-15-6-4-3-5-14(15)16(20-17)23-7-8-24-13(11-23)9-12(10-18)21-24/h9H,3-8,11H2,1-2H3
• InChIKey: BRJGPSYKHGBVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• Synonyms: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.525826
• LogD (pH = 7.4): 2.8154302
• Log P: 3.0079927
• Molar Refractivity: 105.6715 cm^3
• Polarizability: 33.948696 Å^3
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.32
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 2