5-{[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 759401
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)NCCC)c1c(C)cccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1C
• InChI: InChI=1S/C21H26N6/c1-3-9-22-21-23-11-16(12-24-21)13-27-10-8-19-18(14-27)20(26-25-19)17-7-5-4-6-15(17)2/h4-7,11-12H,3,8-10,13-14H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: IJXWUUHHINMXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3796113
• LogD (pH = 7.4): 2.998649
• Log P: 3.3283691
• Molar Refractivity: 112.0803 cm^3
• Polarizability: 42.42452 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -3.92
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6