4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase ID: 834392
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c26-18(21-11-14-10-15-12-20-7-9-25(15)23-14)6-3-8-24-13-22-17-5-2-1-4-16(17)19(24)27/h1-2,4-5,10,13,20H,3,6-9,11-12H2,(H,21,26)
• InChIKey: KSQOHPOVKAXMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC Traditional name: 4-(4-oxoquinazolin-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• Synonyms: 4-(4-oxoquinazolin-3(4H)-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.187558
• LogD (pH = 7.4): -0.5171975
• Log P: -0.09056137
• Molar Refractivity: 114.2043 cm^3
• Polarizability: 38.05997 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.17
• LOG S: -2.18
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 6