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

• ChemBase ID: 576883
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: c1(N2Cc3c([nH]nc3)CC2)c2c(ncn1)scc2
• Canonical SMILES: n1cc2c([nH]1)CCN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H11N5S/c1-3-17(6-8-5-15-16-10(1)8)11-9-2-4-18-12(9)14-7-13-11/h2,4-5,7H,1,3,6H2,(H,15,16)
• InChIKey: AMVDHWMDAKMTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7447677
• LogD (pH = 7.4): 1.7554312
• Log P: 1.755569
• Molar Refractivity: 72.3546 cm^3
• Polarizability: 26.321665 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -2.75
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1