5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidine

• ChemBase ID: 490637
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c1(c2nc(N3Cc4c(scc4)CC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H17N5S/c1-11-7-17-16(19-15(11)13-8-18-20(2)9-13)21-5-3-14-12(10-21)4-6-22-14/h4,6-9H,3,5,10H2,1-2H3
• InChIKey: XKAUGMXQDSHKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidine
• IUPAC Traditional name: 5-methyl-4-(1-methylpyrazol-4-yl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrimidine
• Synonyms: 5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4872298
• LogD (pH = 7.4): 3.4881537
• Log P: 3.4881654
• Molar Refractivity: 100.7282 cm^3
• Polarizability: 33.9213 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -3.95
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2