2-amino-6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-ol

• ChemBase ID: 549175
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c20-19-21-17(12-18(26)22-19)25-8-6-14(7-9-25)16-11-15(23-24-16)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,23,24)(H3,20,21,22,26)
• InChIKey: IVCVAHKMYIYSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-ol
• Synonyms: 2-amino-6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.553848
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2729757
• LogD (pH = 7.4): 3.276077
• Log P: 3.2761197
• Molar Refractivity: 104.1461 cm^3
• Polarizability: 37.580414 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.09
• LOG S: -3.54
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4