2-methyl-6-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 846258
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1n2c(cc1CN1CC(c3nc(nc(c3)O)C)CCC1)CNCC2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c1-12-19-16(8-17(24)20-12)13-3-2-5-22(10-13)11-14-7-15-9-18-4-6-23(15)21-14/h7-8,13,18H,2-6,9-11H2,1H3,(H,19,20,24)
• InChIKey: IMYHNHNRVGWTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672459
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4630594
• LogD (pH = 7.4): 0.5545202
• Log P: 1.1263053
• Molar Refractivity: 103.9552 cm^3
• Polarizability: 35.32339 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.71
• LOG S: -0.44
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3