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

• ChemBase ID: 652878
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1c(N2Cc3n(nc(c3)C(=O)O)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc(N2CCn3c(C2)cc(n3)C(=O)O)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17-18-13-6-4-3-5-12(13)15(19-17)22-7-8-23-11(10-22)9-14(20-23)16(24)25/h9H,3-8,10H2,1-2H3,(H,24,25)
• InChIKey: UFQCHDXNWPZIPH-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-carboxylic acid
• IUPAC Traditional name: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1650732
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6402309
• LogD (pH = 7.4): 0.2386957
• Log P: 0.64926255
• Molar Refractivity: 107.2061 cm^3
• Polarizability: 34.496563 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.38
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3