4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 607738
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c1(c2sccc2ncn1)N1CCC(N2Cc3c(n[nH]c3)CC2)CC1
• Canonical SMILES: [nH]1nc2c(c1)CN(CC2)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H20N6S/c1-5-22(17-16-15(4-8-24-16)18-11-19-17)6-2-13(1)23-7-3-14-12(10-23)9-20-21-14/h4,8-9,11,13H,1-3,5-7,10H2,(H,20,21)
• InChIKey: CKTPYPRVUWLGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44435677
• LogD (pH = 7.4): 1.3348995
• Log P: 2.1392872
• Molar Refractivity: 96.9154 cm^3
• Polarizability: 36.969833 Å^3
• Polar Surface Area: 60.94 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: 2.6
• LOG S: -2.9
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2