4-{[3-(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazol-1-yl]methyl}pyridine

• ChemBase ID: 826795
• Molecular Formular: C21H15N5S
• Molecular Mass: 369.4423
• Monoisotopic Mass: 369.10481651
• SMILES: c12c(c3cc(c4nn(cc4)Cc4ccncc4)ccc3)ncnc1scc2
• Canonical SMILES: n1ccc(cc1)Cn1ccc(n1)c1cccc(c1)c1ncnc2c1ccs2
• InChI: InChI=1S/C21H15N5S/c1-2-16(19-6-10-26(25-19)13-15-4-8-22-9-5-15)12-17(3-1)20-18-7-11-27-21(18)24-14-23-20/h1-12,14H,13H2
• InChIKey: LRKWAJHBENQQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[3-(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)pyrazol-1-yl]methyl}pyridine
• Synonyms: 4-{3-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 4.1118484
• LogD (pH = 7.4): 4.291016
• Log P: 4.2940345
• Molar Refractivity: 116.9025 cm^3
• Polarizability: 43.291035 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.47
• LOG S: -3.56
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0