2-{5-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 375159
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1nc(ncc1)C(C)C)CC2
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N7O/c1-13(2)19-22-8-7-17(25-19)21(29)27-9-10-28-14(12-27)11-18(26-28)20-23-15-5-3-4-6-16(15)24-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: LUNYYHDEUVACGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(2-isopropylpyrimidine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-[(2-isopropylpyrimidin-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8983488
• LogD (pH = 7.4): 2.9111805
• Log P: 2.9119234
• Molar Refractivity: 130.1125 cm^3
• Polarizability: 42.615196 Å^3
• Polar Surface Area: 92.59 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: 2.43
• LOG S: -4.1
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3