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

• ChemBase ID: 473896
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(N2Cc3c([nH]nc3)CC2)nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C14H19N5/c1-3-4-12-7-14(17-10(2)16-12)19-6-5-13-11(9-19)8-15-18-13/h7-8H,3-6,9H2,1-2H3,(H,15,18)
• InChIKey: NDMNVJHWLIMNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1291859
• LogD (pH = 7.4): 2.3016212
• Log P: 2.3926907
• Molar Refractivity: 77.5057 cm^3
• Polarizability: 28.000393 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.27
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3