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

• ChemBase ID: 409946
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cnc(nc1)N1CCCCC1)c1c[nH]nc1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H24N8/c1-2-5-27(6-3-1)19-20-8-14(9-21-19)12-26-7-4-16-17(13-26)25-18(24-16)15-10-22-23-11-15/h8-11H,1-7,12-13H2,(H,22,23)(H,24,25)
• InChIKey: GGKXXQIITJLKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• Synonyms: 5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30054617
• LogD (pH = 7.4): 1.1874038
• Log P: 1.3759456
• Molar Refractivity: 116.9133 cm^3
• Polarizability: 39.725395 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.16
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4