1-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 492740
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1c(N2Cc3n(cnc3)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H20N6O/c22-13-2-5-19(6-3-13)14-1-4-17-15(18-14)20-7-8-21-11-16-9-12(21)10-20/h1,4,9,11,13,22H,2-3,5-8,10H2
• InChIKey: LSMAXPRXFUDKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-4-pyrimidinyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1594031
• LogD (pH = 7.4): 0.300808
• Log P: 0.43528166
• Molar Refractivity: 85.9359 cm^3
• Polarizability: 31.061945 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.92
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 2