{5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase ID: 520991
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c12c([nH]nc2CO)CCN(c2nc(nc(c2)N)SCCCC)C1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C15H22N6OS/c1-2-3-6-23-15-17-13(16)7-14(18-15)21-5-4-11-10(8-21)12(9-22)20-19-11/h7,22H,2-6,8-9H2,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: RWFWKBSRVSMVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC Traditional name: {5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• Synonyms: {5-[6-amino-2-(butylthio)pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22616
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.43372735
• LogD (pH = 7.4): 1.7783647
• Log P: 2.11886
• Molar Refractivity: 96.9972 cm^3
• Polarizability: 34.849613 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.37
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6